3241379 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 42 43 44 45 46 47 48 16 16 16 8 8 8 8 7 7 6 6 6 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 1 1 2 2 3 3 4 4 7 8 8 9 9 10 10 10 10 11 11 11 12 12 12 13 13 14 14 16 17 17 18 18 19 20 20 20 22 22 22 23 23 24 25 25 26 26 27 27 28 5 6 8 16 16 18 21 23 15 20 15 13 14 21 24 11 12 15 29 13 30 31 14 32 33 34 35 36 37 17 19 38 19 21 39 22 40 41 42 43 44 24 25 26 27 45 28 46 28 47 48 2 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 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 42 43 44 45 46 47 48 8.6097 6.8497 4.6783 12.7594 9.1975 8.022 11.7413 9.4188 4.6783 11.0368 10.1232 11.1413 9.3142 10.3323 11.8458 7.8007 7.8007 6.2619 6.8497 13.5684 5.2619 14.4819 3.732 3.732 2.866 2.866 2 2 11.6032 9.6773 10.4699 11.7373 11.4131 8.7182 9.0424 10.7783 9.9856 8.3023 6.6581 13.1224 13.9151 14.7341 15.0483 14.2297 2.866 2.866 1.4631 1.4631 0.6289 0.9077 2.5215 -1.3155 1.438 -0.1801 -2.7167 0.0412 0.912 -1.1344 -1.5412 -0.1399 -0.9534 0.4479 -1.7222 1.2167 2.2167 1.7167 2.5257 -1.9032 1.7167 -1.4965 2.2167 1.2167 2.7167 0.7167 2.2167 1.2167 -0.8822 -1.9718 -2.0552 -0.3108 0.4174 -0.7825 -1.5106 0.8786 0.9619 2.5812 3.1154 -2.3339 -2.4172 -2.0629 -1.2443 -0.9301 3.3367 0.0967 2.5267 0.9067 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 3 3 9 9 16 17 18 23 23 24 25 26 27 16 18 21 23 21 24 17 19 19 24 25 26 27 28 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 661 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B38006000000000000000000000000001624000003C400000000000005801FC00001E04004000000D08E1D60632C9B208140AAC0124F24C70C3F1B0610A3848983D3864980820B2E09191862008648000E8C8073400000A00000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[[5-(1,3-benzothiazol-2-yl)-2-thienyl]sulfonyl]piperidine-4-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(1,3-benzothiazol-2-yl)-2-thiophenyl]sulfonyl]-4-piperidinecarboxylic acid ethyl ester IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 ethyl 1-[5-(1,3-benzothiazol-2-yl)thiophen-2-yl]sulfonylpiperidine-4-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[[5-(1,3-benzothiazol-2-yl)-2-thienyl]sulfonyl]isonipecotic acid ethyl ester InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H20N2O4S3/c1-2-25-19(22)13-9-11-21(12-10-13)28(23,24)17-8-7-16(26-17)18-20-14-5-3-4-6-15(14)27-18/h3-8,13H,2,9-12H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PFJDENDHABSGHV-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.05852064 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H20N2O4S3 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCOC(=O)C1CCN(CC1)S(=O)(=O)C2=CC=C(S2)C3=NC4=CC=CC=C4S3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 141 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 436.05852064 28 0 0 0 0 0 0 0 1 -1