57390810 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 49 50 51 52 53 17 16 8 8 8 7 7 7 6 6 6 6 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 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 19 19 20 20 21 22 23 24 24 24 26 26 27 27 28 28 29 29 30 30 31 18 23 15 25 51 25 11 13 14 9 15 41 22 23 10 11 32 12 33 34 35 36 13 37 38 39 40 16 17 18 19 42 20 43 22 21 44 21 45 25 24 26 46 47 48 27 28 29 49 30 50 31 52 31 53 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 7 10 11 32 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 42 43 44 45 46 47 48 49 50 51 52 53 2.181 4.7861 6.6227 8.3548 6.6227 7.4888 5.7567 3.308 6.6227 7.4888 6.6227 8.3548 8.3548 7.4888 5.7567 6.6227 8.3548 4.8907 6.6227 8.3548 7.4888 3.9771 3.808 3.7692 7.4888 3.4013 2.4067 3.989 2 3.5823 2.5878 6.6227 7.8873 7.0902 6.0121 6.4107 8.9654 8.5668 8.5668 8.9654 5.2198 6.0858 8.8917 6.0858 8.8917 3.1628 3.6403 4.3757 2.0423 4.6056 8.3548 1.3834 3.9467 6.7383 2.8762 1.8817 -6.1183 -6.1183 -1.6183 0.3817 2.2181 -0.1183 0.3817 -1.1183 -0.1183 -1.1183 -2.6183 1.3817 -3.1183 -3.1183 1.8817 -4.1183 -4.1183 -4.6183 1.475 3.0841 0.4968 -5.6183 3.9977 4.1022 4.8067 5.0158 5.7202 5.8248 0.5017 0.8566 0.8566 -1.0106 -1.7009 -0.226 0.4643 -1.7009 -1.0106 0.0717 -2.8083 -2.8083 -4.4283 -4.4283 0.6257 -0.1096 0.3679 3.6006 4.7419 -6.7383 5.0806 6.2218 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 14 14 16 17 18 19 20 26 26 27 28 29 30 18 23 22 23 7 16 17 19 20 22 21 21 27 28 29 30 31 31 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 638 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004400000000000000000000000001600000003C608000000000000001D000001E06100800000C2AC1DE2432C993C81208AC0325F25C0082F0A0650F380898B5386ED80866BAE1D79194718864D601E8D9C798D9239E0C000000000000001800000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]amino]-1-piperidyl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-oxomethyl]amino]-1-piperidinyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]piperidin-1-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbonylamino]piperidin-1-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]amino]piperidino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H22ClN3O3S/c1-14-20(31-22(25-14)15-4-8-17(24)9-5-15)21(28)26-18-3-2-12-27(13-18)19-10-6-16(7-11-19)23(29)30/h4-11,18H,2-3,12-13H2,1H3,(H,26,28)(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 BGLKZWJZFRTBQC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.1070404 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H22ClN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 456.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)NC3CCCN(C3)C4=CC=C(C=C4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)C(=O)NC3CCCN(C3)C4=CC=C(C=C4)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 111 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.1070404 31 1 0 1 0 0 0 0 1 -1