61044436 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 16 8 8 7 7 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 2 2 3 4 4 4 5 5 6 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 14 14 15 16 16 17 17 18 18 19 13 14 12 31 12 7 10 11 13 15 7 8 12 20 21 22 9 23 24 10 25 26 27 28 13 29 30 15 16 17 18 32 19 33 19 34 35 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 2 2 1 1 1 1 2 1 1 6 7 8 12 20 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 4.6783 9.7619 9.7619 6.7619 4.6783 8.2619 7.7619 7.7619 6.7619 6.2619 6.2619 9.2619 5.2619 3.732 3.732 2.866 2.866 2 2 8.5719 8.3445 7.6542 7.6542 8.3445 6.1793 6.8695 5.7869 5.7869 6.8445 6.1542 10.3819 2.866 2.866 1.4631 1.4631 1.6038 -1.799 -0.067 -0.067 -0.0057 -0.933 -0.067 -1.799 -1.799 -0.933 0.799 -0.933 0.799 1.299 0.299 1.799 -0.201 1.299 0.299 -1.47 0.1451 0.5436 -2.4096 -2.0111 -2.0111 -2.4096 -0.5345 -1.3315 1.0111 1.4096 -1.799 2.419 -0.821 1.609 -0.011 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 14 14 15 16 17 18 13 14 13 15 12 15 16 17 18 19 19 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 339 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07330004000000000000000000000000001600000003C400000000000005801F000001E04000800000D08C1D60430C9B3081208AC0124F24C0083F0A0610A3848983D3864980860BAE09191946008668000E8C8079811020C00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)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-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)piperidine-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-(1,3-benzothiazol-2-ylmethyl)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)nipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S/c17-14(18)10-4-3-7-16(8-10)9-13-15-11-5-1-2-6-12(11)19-13/h1-2,5-6,10H,3-4,7-9H2,(H,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ADNYTDKYTMAZRT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(CN(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 2021.05.07 276.09324893 19 1 0 1 0 0 0 0 1 -1