65056130 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 16 8 8 7 7 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 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 14 14 14 15 15 16 17 17 18 18 19 19 20 13 15 12 34 12 9 10 11 13 16 7 8 12 21 9 22 23 10 24 25 26 27 28 29 13 14 30 31 32 33 16 17 18 19 35 20 36 20 37 38 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 2 2 1 1 1 1 2 1 1 11 4 13 14 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 4.6783 9.2619 7.7619 6.7619 4.6783 7.7619 8.2619 6.7619 7.7619 6.2619 6.2619 8.2619 5.2619 6.7619 3.732 3.732 2.866 2.866 2 2 7.4519 8.7368 8.7368 6.1793 6.8695 8.3445 7.6542 5.7869 5.7869 6.8819 7.2988 7.0719 6.2249 9.5719 2.866 2.866 1.4631 1.4631 2.4698 -1.799 -2.6651 0.799 0.8603 -0.933 -0.067 -0.933 0.799 -0.067 1.6651 -1.799 1.6651 2.5311 2.1651 1.1651 2.6651 0.6651 2.1651 1.1651 -1.47 -0.4655 0.3315 -1.1451 -1.5436 1.0111 1.4096 0.3315 -0.4655 1.6651 2.2211 3.068 2.8411 -2.336 3.2851 0.0451 2.4751 0.8551 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 11 15 15 16 17 18 19 13 15 13 16 14 16 17 18 19 20 20 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 358 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 00000371E07330004000000000000000000000000001600000003C400000000000005801F000001E04000800000D28C1D60432C9B3081208AC0124F24C0083F0A0610A3848983D3864980860B2E09191946008648000E8C8073400000A00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[1-(1,3-benzothiazol-2-yl)ethyl]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-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]piperidine-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]piperidine-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]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]isonipecotic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H18N2O2S/c1-10(17-8-6-11(7-9-17)15(18)19)14-16-12-4-2-3-5-13(12)20-14/h2-5,10-11H,6-9H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VXRXHLDCTNLSCN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.10889899 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H18N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 290.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=NC2=CC=CC=C2S1)N3CCC(CC3)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(=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 2021.05.07 290.10889899 20 1 0 1 0 0 0 0 1 -1