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1-(5-chlorobenzo[d]thiazol-2-yl)piperidine-4-carboxylic acid
1-(5-chlorobenzo[d]thiazol-2-yl)piperidine-4-carboxylic acid
ID: BP-11758
Supplier:BroadPharm

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SMILES:c1(nc2c(s1)ccc(c2)Cl)N1CCC(C(=O)O)CC1	
FORMULA: C13H13ClN2O2S
MASS: 296.7725
EXACT MASS: 296.0386263
INTERATOMIC DISTANCES

              C   1      N   2      S   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6026     0.0000 
   S   3    0.5992     0.9708     0.0000 
   N   4    0.6000     1.0715     1.0696     0.0000 
   C   5    0.9724     0.6008     0.9692     1.5542     0.0000 
   C   6    0.9724     0.9726     0.5995     1.5542     0.6000     0.0000 
   C   7    2.3958     2.7929     2.7921     1.7958     3.3343     3.3343 
   C   8    1.5616     1.0933     1.5350     2.1280     0.5975     1.0378 
   C   9    1.0398     1.2546     1.6066     0.6010     1.8383     2.0011 
   C  10    1.0378     1.6067     1.2546     0.5975     1.9994     1.8378 
   C  11    1.8000     2.2087     2.2077     1.2000     2.7415     2.7415 
   O  12    2.7456     3.0502     3.2110     2.1595     3.6275     3.7127 
   C  13    1.5616     1.5380     1.0937     2.1280     1.0378     0.5975 
   C  14    1.5878     1.8545     2.1086     1.0398     2.4350     2.5601 
   C  15    1.5865     2.1087     1.8545     1.0378     2.5588     2.4347 
   C  16    1.9853     1.6192     1.7889     2.5800     1.0375     1.1985 
   O  17    2.7449     3.2111     3.0502     2.1586     3.7118     3.6273 
   C  18    1.9853     1.7907     1.6187     2.5800     1.1985     1.0375 
  Cl  19    2.5508     2.1280     2.3852     3.1371     1.5829     1.7960 

              C   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    3.8841     0.0000 
   C   9    1.5839     2.3430     0.0000 
   C  10    1.5825     2.5943     1.0375     0.0000 
   C  11    0.5958     3.2968     1.0398     1.0378     0.0000 
   O  12    0.6010     4.1383     1.7958     2.0740     1.0362     0.0000 
   C  13    3.8841     1.2000     2.5961     2.3432     3.2968     4.2866 
   C  14    1.0362     2.9428     0.6000     1.1985     0.6010     1.1958 
   C  15    1.0341     3.1465     1.1985     0.6000     0.5975     1.5831 
   C  16    4.3686     0.6010     2.8710     2.9767     3.7744     4.6635 
   O  17    0.5975     4.2855     2.0740     1.7958     1.0341     1.0375 
   C  18    4.3686     1.0398     2.9779     2.8707     3.7744     4.7301 
  Cl  19    4.9118     1.0375     3.3801     3.5589     4.3211     5.1756 

              C  13      C  14      C  15      C  16      O  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    3.1480     0.0000 
   C  15    2.9429     1.0375     0.0000 
   C  16    1.0398     3.4695     3.5575     0.0000 
   O  17    4.1383     1.5831     1.1958     4.7294     0.0000 
   C  18    0.6010     3.5585     3.4693     0.6000     4.6633     0.0000 
  Cl  19    1.5863     3.9800     4.1329     0.5975     5.2941     1.0378 

             Cl  19
              -----------
  Cl  19    0.0000 



ATOMIC CHARGES
   C   1    0.1630210576
   N   2   -0.2240381847
   S   3   -0.0515393063
   N   4   -0.2881353034
   C   5    0.0900842521
   C   6    0.0497710507
   C   7    0.3644265948
   C   8    0.0310585406
   C   9    0.0931973275
   C  10    0.0931973275
   C  11    0.1068016924
   O  12   -0.2456671971
   C  13    0.0089379995
   C  14    0.0327682981
   C  15    0.0327682981
   C  16    0.0592027184
   O  17   -0.2456671971
   C  18    0.0120058469
  Cl  19   -0.0821938157


BOND ANGLES
   2    1    3  Nar  Car   S2    107.762
   2    1    4  Nar  Car  Npl    126.001
   3    1    4   S2  Car  Npl    126.237
   1    2    5  Car  Nar  Car    107.816
   1    3    6  Car   S2  Car    108.434
   1    4    9  Car  Npl   C3    119.944
   1    4   10  Car  Npl   C3    120.140
   9    4   10   C3  Npl   C3    119.917
   2    5    8  Nar  Car  Car    131.676
   2    5    6  Nar  Car  Car    108.185
   6    5    8  Car  Car  Car    120.140
   3    6   13   S2  Car  Car    132.057
   3    6    5   S2  Car  Car    107.803
   5    6   13  Car  Car  Car    120.140
  11    7   12   C3  Cac O.co2    119.944
  11    7   17   C3  Cac O.co2    120.140
  12    7   17 O.co2  Cac O.co2    119.917
   5    8   16  Car  Car  Car    119.917
   4    9   14  Npl   C3   C3    119.944
   4   10   15  Npl   C3   C3    120.140
   7   11   14  Cac   C3   C3    119.944
   7   11   15  Cac   C3   C3    120.140
  14   11   15   C3   C3   C3    119.917
   6   13   18  Car  Car  Car    119.917
   9   14   11   C3   C3   C3    119.944
  10   15   11   C3   C3   C3    120.140
   8   16   19  Car  Car   Cl    119.917
   8   16   18  Car  Car  Car    119.944
  18   16   19  Car  Car   Cl    120.140
  13   18   16  Car  Car  Car    119.944


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