57403073 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 24 25 25 25 26 26 27 27 28 28 29 30 30 31 29 18 24 15 23 51 23 11 13 14 9 15 41 22 24 10 11 32 12 33 34 35 36 13 37 38 39 40 16 17 18 19 42 20 43 22 21 23 21 44 45 25 26 46 47 48 27 28 29 49 30 50 31 31 52 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 1 2 1 2 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 7 10 11 32 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 49 50 51 52 53 2 5.8338 8.4793 7.6133 6.7473 9.3454 7.6133 5.6646 8.4793 9.3454 8.4793 10.2114 10.2114 9.3454 7.6133 8.4793 10.2114 6.7473 8.4793 10.2114 9.3454 6.6428 7.6133 5.1646 7.3859 4.1701 3.5823 3.7634 2.5878 2.7688 2.181 8.4793 9.7439 8.9468 7.8688 8.2673 10.822 10.4234 10.4234 10.822 7.0764 7.9424 10.7483 10.7483 9.3454 7.8008 7.8467 6.971 3.8345 4.1278 7.0764 2.5167 1.5644 4.7777 2.6256 3.0323 -4.4677 -2.9677 -0.4677 1.5323 4.2347 1.0323 1.5323 0.0323 1.0323 0.0323 -1.4677 2.5323 -1.9677 -1.9677 3.0323 -2.9677 -2.9677 -3.4677 4.0268 -3.4677 3.3687 4.696 3.2642 4.0732 2.3506 3.9687 2.2461 3.0551 1.6523 2.0073 2.0072 0.14 -0.5503 0.9246 1.6149 -0.5503 0.14 1.2223 -1.6577 -1.6577 -3.2777 -4.0877 4.2352 5.1108 5.1567 4.6396 1.849 -4.7777 1.6797 2.9903 8 8 8 8 5 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 24 22 24 7 16 17 19 20 22 21 21 27 28 29 30 31 31 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 654 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 00000371E07B30004400000000000000000000000001600000003C608000000000000001D000001E06100800000C2AC1DE2432C993C81208AC0325F25C0082F0A0650F380898B5386ED80866BAE1D79194718864D601E8D9C7BCC8208E0000006000000000000000C000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S)-3-[[2-(3-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 3-[(3S)-3-[[[2-(3-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 3-[(3<I>S</I>)-3-[[2-(3-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 3-[(3S)-3-[[2-(3-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 3-[(3S)-3-[[2-(3-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 3-[(3S)-3-[[2-(3-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)15-5-2-7-17(24)11-15)21(28)26-18-8-4-10-27(13-18)19-9-3-6-16(12-19)23(29)30/h2-3,5-7,9,11-12,18H,4,8,10,13H2,1H3,(H,26,28)(H,29,30)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VFGXTLOCUDGTSB-SFHVURJKSA-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(=CC=C2)Cl)C(=O)NC3CCCN(C3)C4=CC=CC(=C4)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC(=CC=C2)Cl)C(=O)N[C@H]3CCCN(C3)C4=CC=CC(=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 1 0 0 0 0 0 1 -1