63137566 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 13 14 14 14 16 16 17 18 18 19 19 20 20 21 15 16 12 37 12 8 10 13 15 17 7 8 11 12 9 22 23 24 25 10 26 27 28 29 14 30 31 15 32 33 34 35 36 17 18 19 20 38 21 39 21 40 41 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 6 7 8 11 12 3 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 4.6783 9.1279 9.9939 6.7619 4.6783 8.2619 7.7619 7.7619 6.7619 6.2619 9.1279 9.1279 6.2619 9.1279 5.2619 3.732 3.732 2.866 2.866 2 2 7.6542 8.3445 8.3445 7.6542 6.1793 6.8695 5.7869 5.7869 9.34 9.7385 6.8445 6.1542 9.7479 9.1279 8.5079 9.6648 2.866 2.866 1.4631 1.4631 2.0758 -1.961 -0.461 0.405 0.4663 -0.461 -1.327 0.405 -1.327 -0.461 0.039 -0.961 1.271 1.039 1.271 1.771 0.771 2.271 0.271 1.771 0.771 -1.9376 -1.5391 0.6171 1.0156 -1.5391 -1.9376 -0.0625 -0.8596 -0.5436 0.1466 1.4831 1.8816 1.039 1.659 1.039 -2.271 2.891 -0.349 2.081 0.461 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 16 16 17 18 19 20 15 16 15 17 11 17 18 19 20 21 21 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 393 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C400000000000005801F000001E04000800000E08C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8079811020F00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-piperidine-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-3-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethylpiperidine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethylpiperidine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-piperidine-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-nipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2O2S/c1-2-16(15(19)20)8-5-9-18(11-16)10-14-17-12-6-3-4-7-13(12)21-14/h3-4,6-7H,2,5,8-11H2,1H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 XTBJGHHGKZUMGR-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CCCN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1(CCCN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 81.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 304.12454906 21 1 0 1 0 0 0 0 1 -1