61706154 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 12 12 12 13 13 13 16 16 17 18 18 19 19 20 20 21 14 16 15 39 15 8 10 12 14 17 7 8 11 22 9 23 24 25 26 10 27 28 29 30 13 31 32 14 33 34 15 35 36 17 18 19 20 37 21 38 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 22 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 11.2619 11.2619 6.7619 4.6783 8.2619 7.7619 7.7619 6.7619 6.2619 9.2619 6.2619 9.7619 5.2619 10.7619 3.732 3.732 2.866 2.866 2 2 8.5719 7.6542 8.3445 8.3445 7.6542 6.1793 6.8695 5.7869 5.7869 9.8445 9.1542 6.8445 6.1542 9.1793 9.8695 2.866 2.866 11.8819 1.4631 1.4631 2.0368 -2.232 -0.5 0.366 0.4273 -0.5 -1.366 0.366 -1.366 -0.5 -0.5 1.232 -1.366 1.232 -1.366 1.732 0.7321 2.232 0.2321 1.732 0.7321 -1.0369 -1.9766 -1.5781 0.5781 0.9766 -1.5781 -1.9766 -0.1015 -0.8985 -0.2879 0.1106 1.4441 1.8426 -1.5781 -1.9766 2.8521 -0.3879 -2.232 2.042 0.4221 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 16 16 17 18 19 20 14 16 14 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 2021.05.07 366 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C400000000000005801F000001E04000800000D08C1D60430C9B3081208AC0124F24C0083F0A0610A3848983D3864980860B2E09191946008648000E8C80798D9228E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidyl]propanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidinyl]propanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-ylmethyl)piperidin-3-yl]propanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[1-(1,3-benzothiazol-2-ylmethyl)-3-piperidyl]propionic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H20N2O2S/c19-16(20)8-7-12-4-3-9-18(10-12)11-15-17-13-5-1-2-6-14(13)21-15/h1-2,5-6,12H,3-4,7-11H2,(H,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HZMSTYFUAWPQFY-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.6 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 C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)CCC(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC(CN(C1)CC2=NC3=CC=CC=C3S2)CCC(=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