65065193 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 8 9 9 10 10 11 11 11 12 12 12 14 14 14 16 16 17 18 18 19 19 20 20 21 15 16 13 37 13 9 10 11 15 17 7 8 12 13 9 22 23 10 24 25 26 27 28 29 14 15 30 31 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 11 4 14 15 30 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 9.4939 8.6279 6.7619 4.6783 7.7619 6.7619 8.2619 6.2619 7.7619 6.2619 7.7619 8.6279 6.7619 5.2619 3.732 3.732 2.866 2.866 2 2 6.1793 6.8695 8.7368 8.7368 5.7869 5.7869 8.3445 7.6542 6.8819 7.1419 7.7619 8.3819 7.2988 7.0719 6.2249 10.0309 2.866 2.866 1.4631 1.4631 2.3538 -1.049 -2.549 0.683 0.7443 -1.049 -1.049 -0.183 -0.183 0.683 1.549 -2.049 -1.549 2.4151 1.549 2.049 1.049 2.549 0.549 2.049 1.049 -1.2611 -1.6596 -0.5815 0.2155 0.2155 -0.5815 0.8951 1.2936 1.549 -2.049 -2.669 -2.049 2.1051 2.952 2.7251 -1.359 3.169 -0.071 2.359 0.739 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 11 16 16 17 18 19 20 15 16 15 17 14 17 18 19 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 396 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 00000371E07B30004000000000000000000000000001600000003C400000000000005801F000001E04000800000E28C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860B2E09191946008648000E8C8073400000B00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-piperidine-4-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-4-piperidinecarboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpiperidine-4-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methylpiperidine-4-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-piperidine-4-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]-4-methyl-isonipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2O2S/c1-11(14-17-12-5-3-4-6-13(12)21-14)18-9-7-16(2,8-10-18)15(19)20/h3-6,11H,7-10H2,1-2H3,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DERGNEJPXMRDDC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.8 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 CC(C1=NC2=CC=CC=C2S1)N3CCC(CC3)(C)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CCC(CC3)(C)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