65289495 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 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 1 1 2 2 3 4 4 4 5 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 15 15 16 17 17 18 18 19 19 20 13 15 14 38 14 9 12 33 13 16 7 8 10 21 9 22 23 11 24 25 26 27 28 29 30 14 31 32 13 34 35 16 17 18 19 36 20 37 20 39 40 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 2 2 1 1 1 1 2 1 1 6 7 8 10 21 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 4.6783 12.2619 10.7619 6.7619 4.6783 9.2619 8.2619 9.7619 7.7619 9.7619 10.7619 6.2619 5.2619 11.2619 3.732 3.732 2.866 2.866 2 2 9.8819 7.6793 8.3695 9.1793 9.8695 8.3445 7.6542 10.2988 10.0719 9.2249 11.3445 10.6542 6.4519 6.8445 6.1542 2.866 2.866 12.5719 1.4631 1.4631 2.4698 -1.799 -2.6651 0.799 0.8603 -0.067 -0.067 -0.933 0.799 0.799 -0.933 1.6651 1.6651 -1.799 2.1651 1.1651 2.6651 0.6651 2.1651 1.1651 -0.067 -0.279 -0.6776 -1.1451 -1.5436 1.0111 1.4096 0.489 1.336 1.109 -0.721 -0.3224 0.2621 1.8771 2.2756 3.2851 0.0451 -2.336 2.4751 0.8551 8 8 8 8 3 8 8 8 8 8 8 1 1 5 5 6 15 15 16 17 18 19 13 15 13 16 10 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 2021.05.07 314 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073300040000000000000000000000000016000000030000000000000005801F000001E04100800000D08C1D60432C9B2C81208AC0124F24C0083F0A0610A384898BD3864980860B2E09191946008649000E8C8079848000E00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzothiazol-2-ylmethylamino)-4-methyl-hexanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzothiazol-2-ylmethylamino)-4-methylhexanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzothiazol-2-ylmethylamino)-4-methylhexanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzothiazol-2-ylmethylamino)-4-methylhexanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzothiazol-2-ylmethylamino)-4-methyl-hexanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-(1,3-benzothiazol-2-ylmethylamino)-4-methyl-hexanoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H20N2O2S/c1-11(6-7-15(18)19)8-9-16-10-14-17-12-4-2-3-5-13(12)20-14/h2-5,11,16H,6-10H2,1H3,(H,18,19) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 NHFRHFHDJMCGLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.12454906 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H20N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(=O)O)CCNCC1=NC2=CC=CC=C2S1 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(CCC(=O)O)CCNCC1=NC2=CC=CC=C2S1 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 292.12454906 20 1 0 1 0 0 0 0 1 -1