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2-(4-((piperidin-1-yl)methyl)phenyl)thiazole-5-carboxylic acid
2-(4-((piperidin-1-yl)methyl)phenyl)thiazole-5-carboxylic acid
ID: BP-11935
Supplier:BroadPharm

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SMILES:c1c(ccc(c1)c1sc(cn1)C(=O)O)CN1CCCCC1	
FORMULA: C16H18N2O2S
MASS: 302.3913
EXACT MASS: 302.1088988
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6001     0.0000 
   C   3    1.0393     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0393     0.6001     0.0000 
   C   6    0.6000     1.0393     1.2001     1.0393     0.6000     0.0000 
   C   7    1.5854     1.7979     1.5855     1.0375     0.5979     1.0374 
   S   8    2.1058     2.2046     1.8509     1.2511     1.0673     1.6043 
   C   9    2.5561     2.7377     2.4312     1.8345     1.5505     1.9971 
   C  10    2.4311     2.7377     2.5562     1.9972     1.5505     1.8344 
   N  11    1.8508     2.2047     2.1059     1.6044     1.0673     1.2510 
   C  12    0.8486     0.6000     1.1591     1.6392     1.7456     1.4366 
   N  13    1.4366     1.0392     1.4365     2.0076     2.2392     2.0077 
   C  14    1.8718     1.5874     2.0315     2.5918     2.7751     2.4687 
   C  15    2.4346     2.0784     2.4345     3.0234     3.2785     3.0235 
   C  16    2.6288     2.1633     2.3798     2.9795     3.3329     3.1820 
   C  17    2.3390     1.8000     1.8973     2.4880     2.9020     2.8393 
   C  18    1.7457     1.2000     1.3416     1.9409     2.3182     2.2393 
   C  19    3.1303     3.2688     2.9064     2.3071     2.1064     2.5836 
   O  20    2.8016     2.8485     2.4240     1.8366     1.7631     2.3123 
   O  21    2.9592     3.2038     2.9407     2.3502     2.0040     2.3734 

              C   7      S   8      C   9      C  10      N  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   S   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   C  10    0.9708     0.9708     0.6000     0.0000 
   N  11    0.6000     0.9708     0.9708     0.6000     0.0000 
   C  12    2.3368     2.7833     3.2959     3.2408     2.6766     0.0000 
   N  13    2.8371     3.2265     3.7724     3.7724     3.2265     0.6000 
   C  14    3.3701     3.7916     4.3219     4.2801     3.7140     1.0392 
   C  15    3.8763     4.2568     4.8090     4.8090     4.2568     1.5874 
   C  16    3.9225     4.2306     4.8090     4.8833     4.3661     1.8000 
   C  17    3.4753     3.7325     4.3219     4.4451     3.9597     1.5874 
   C  18    2.8999     3.1918     3.7724     3.8667     3.3694     1.0392 
   C  19    1.5488     1.0657     0.5962     1.0659     1.5489     3.8424 
   O  20    1.2998     0.7083     0.6506     1.2501     1.5314     3.4401 
   O  21    1.4064     1.1382     0.5418     0.5974     1.1823     3.7396 

              N  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   N  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.0392     0.6000     0.0000 
   C  16    1.2000     1.0392     0.6000     0.0000 
   C  17    1.0392     1.2000     1.0392     0.6000     0.0000 
   C  18    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C  19    4.2922     4.8562     5.3218     5.2821     4.7687     4.2429 
   O  20    3.8439     4.4245     4.8577     4.7768     4.2447     3.7411 
   O  21    4.2429     4.7752     5.2821     5.3101     4.8370     4.2777 

              C  19      O  20      O  21
              ---------------------------------
   C  19    0.0000 
   O  20    0.5979     0.0000 
   O  21    0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1   -0.0028523533
   C   2   -0.0061399631
   C   3   -0.0028523533
   C   4    0.0017311026
   C   5    0.0238021246
   C   6    0.0017311026
   C   7    0.1109357383
   S   8   -0.0598963880
   C   9    0.1296701433
   C  10    0.1125416522
   N  11   -0.2365796449
   C  12    0.0991463000
   N  13   -0.2689649866
   C  14    0.0723761088
   C  15    0.0173817889
   C  16    0.0028559961
   C  17    0.0173817889
   C  18    0.0723761088
   C  19    0.3952163148
   O  20   -0.2399302905
   O  21   -0.2399302905


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2   12  Car  Car   C3     90.000
   3    2   12  Car  Car   C3    149.999
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4    5  Car  Car  Car    120.001
   6    5    7  Car  Car  Car    120.004
   4    5    6  Car  Car  Car    120.001
   4    5    7  Car  Car  Car    119.996
   1    6    5  Car  Car  Car    119.999
   5    7    8  Car  Car   S2    126.007
   5    7   11  Car  Car  Nar    125.994
   8    7   11   S2  Car  Nar    107.999
   7    8    9  Car   S2  Car    108.003
   8    9   10   S2  Car  Car    107.999
   8    9   19   S2  Car  Cac    125.974
  10    9   19  Car  Car  Cac    126.028
   9   10   11  Car  Car  Nar    107.996
   7   11   10  Car  Nar  Car    108.003
   2   12   13  Car   C3   N3    120.001
  12   13   14   C3   N3   C3    120.001
  12   13   18   C3   N3   C3    119.999
  14   13   18   C3   N3   C3    120.001
  13   14   15   N3   C3   C3    120.001
  14   15   16   C3   C3   C3    119.999
  15   16   17   C3   C3   C3    120.001
  16   17   18   C3   C3   C3    120.001
  13   18   17   N3   C3   C3    119.999
   9   19   20  Car  Cac O.co2     66.023
   9   19   21  Car  Cac O.co2     53.969
  20   19   21 O.co2  Cac O.co2    119.992


TORSION ANGLES
   7    5    6    1    179.974
   4    5    6    1      0.026
   5    6    1    2      0.026
   6    5    7    8    179.974
   6    5    7   11      0.026
   4    5    7    8      0.026
   4    5    7   11    179.974
   5    7    8    9    179.974
  11    7    8    9      0.026
   7    8    9   10      0.026
   7    8    9   19    179.974
   8    9   10   11      0.026
  19    9   10   11    179.974
   9   10   11    7      0.026
  10   11    7    5    179.974
  10   11    7    8      0.026
   8    9   19   20      0.026
   8    9   19   21    179.974
  10    9   19   20    179.974
  10    9   19   21      0.026
  13   12    2    1    179.974
  13   12    2    3      0.026
  14   13   12    2    179.974
  18   13   12    2      0.026
  12   13   14   15    179.974
  18   13   14   15      0.026
  13   14   15   16      0.026
  14   15   16   17      0.026
  15   16   17   18      0.026
  16   17   18   13      0.026
  17   18   13   12    179.974
  17   18   13   14      0.026
   6    1    2   12    179.974
   6    1    2    3      0.026
  12    2    3    4    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974