57399558 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 54 55 56 57 58 59 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 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 1 1 1 2 2 3 4 4 5 6 6 6 7 7 7 8 8 9 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 20 20 21 21 22 23 24 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 23 26 19 25 55 25 11 14 16 15 19 47 24 26 10 11 15 34 12 35 36 37 38 13 39 40 14 41 42 43 44 45 46 17 18 20 48 21 49 23 22 25 22 50 51 24 27 28 52 53 54 29 30 31 56 32 57 33 58 33 59 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 1 1 1 1 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 9 10 11 15 34 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 54 55 56 57 58 59 2 5.1856 5.7465 8.0627 7.1967 9.7948 7.4016 6.1561 8.6713 9.2948 8.8938 10.2948 10.9182 10.6957 7.6963 9.7948 8.9287 10.6608 6.4267 8.9287 10.6608 9.7948 6.1319 6.7317 8.0627 5.2005 7.7316 4.4004 3.4809 4.5198 2.6807 3.7197 2.8001 8.2329 9.4327 8.7362 8.2738 8.7558 10.8534 10.1568 11.4768 11.3048 10.8337 11.3157 7.0812 7.6654 7.8233 8.3918 11.1977 11.1977 9.7948 7.7223 8.3515 7.7409 7.5258 3.4068 5.0899 2.1106 3.7937 5.8987 2.4995 0.4877 -5.5887 -4.0887 -1.5887 0.9982 3.7942 -0.1799 0.602 -1.1548 0.602 -0.1799 -1.1548 0.0426 -2.5887 -3.0887 -3.0887 1.2207 -4.0887 -4.0887 -4.5887 2.1763 2.9764 -4.5887 3.4994 2.9615 4.0992 3.7062 5.0921 4.306 5.6919 5.2989 -0.6183 1.2064 0.871 -1.1548 -1.7593 0.871 1.2064 -0.4489 0.3049 -1.7593 -1.1548 -0.0345 -0.5766 1.4527 -2.7787 -2.7787 -4.3987 -5.2087 2.3415 2.9522 3.5814 -5.8987 3.0906 5.3358 4.0624 6.3075 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 8 8 9 16 16 17 18 20 21 23 28 28 29 30 31 32 23 26 24 26 15 17 18 20 21 22 22 24 29 30 31 32 33 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 675 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300044000000000000000000000000016000000030600000058000000001D000001E06100800000D0AC1DE2432C993C81208AC0325F25C0082F0A0650F380898B5386ED80826BAE1D79184718864D601E8D9C7BCC8208E04000040000000000800008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[[[2-(4-chlorophenyl)-4-methyl-5-thiazolyl]-oxomethyl]amino]methyl]-1-azepanyl]benzoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[[2-(4-chlorophenyl)-4-methyl-1,3-thiazol-5-yl]carbonylamino]methyl]azepan-1-yl]benzoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[[2-(4-chlorophenyl)-4-methyl-thiazole-5-carbonyl]amino]methyl]azepan-1-yl]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C25H26ClN3O3S/c1-16-22(33-24(28-16)18-8-10-20(26)11-9-18)23(30)27-14-17-5-2-3-12-29(15-17)21-7-4-6-19(13-21)25(31)32/h4,6-11,13,17H,2-3,5,12,14-15H2,1H3,(H,27,30)(H,31,32) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PFSNFAACGIIXDJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 5.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 483.1383406 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C25H26ClN3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 484.0 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)NCC3CCCCN(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=C(C=C2)Cl)C(=O)NCC3CCCCN(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 2021.05.07 483.1383406 33 1 0 1 0 0 0 0 1 -1