57401284 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 17 16 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 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 20 20 21 22 23 23 23 25 25 26 26 27 27 28 28 29 29 30 16 22 24 52 24 10 12 13 8 14 40 19 22 9 10 31 11 32 33 34 35 12 36 37 38 39 15 17 16 41 42 18 43 19 20 44 21 24 23 21 45 46 25 47 48 49 26 27 28 50 29 51 30 53 30 54 1 1 1 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 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 8 6 9 10 31 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 2.181 4.7861 5.7567 4.8907 7.4888 5.7567 3.308 6.6227 7.4888 6.6227 8.3548 8.3548 7.4888 5.7567 6.6227 4.8907 8.3548 6.6227 3.9771 8.3548 7.4888 3.808 3.7692 5.7567 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 6.3673 5.9688 6.0858 8.8917 8.8917 7.4888 3.1628 3.6403 4.3757 2.0423 4.6056 5.2198 1.3834 3.9467 6.3333 2.4712 -6.0233 -4.5233 -2.0233 -0.0233 1.8131 -0.5233 -0.0233 -1.5233 -0.5233 -1.5233 -3.0233 0.9767 -3.5233 1.4767 -3.5233 -4.5233 1.07 -4.5233 -5.0233 2.6791 0.0918 -5.0233 3.5927 3.6972 4.4017 4.6108 5.3152 5.4198 0.0967 0.4516 0.4516 -1.4156 -2.1059 -0.631 0.0593 -2.1059 -1.4156 -0.3333 0.869 1.5593 -3.2133 -3.2133 -4.8333 -5.6433 0.2207 -0.5146 -0.0371 3.1956 4.3369 -6.3333 4.6756 5.8168 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 2 2 7 7 8 13 13 15 16 17 18 20 25 25 26 27 28 29 16 22 19 22 6 15 17 18 19 20 21 21 26 27 28 29 30 30 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 575 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 00000371E07B30004400000000000000000000000001600000003C608000000000000001D000001E06100800000C2AC1DE2432C993C81208AC0324F24C0082F0A0650F380898B5386ED80866B2E1D79194710864D001E8D987BCC8208E04000040000000000800008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[3-[[2-(4-chlorophenyl)-4-methyl-thiazol-5-yl]methylamino]-1-piperidyl]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]methylamino]-1-piperidinyl]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-thiazol-5-yl]methylamino]piperidin-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-thiazol-5-yl]methylamino]piperidin-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]methylamino]piperidin-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-thiazol-5-yl]methylamino]piperidino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H24ClN3O2S/c1-15-21(30-22(26-15)16-7-9-18(24)10-8-16)13-25-19-5-3-11-27(14-19)20-6-2-4-17(12-20)23(28)29/h2,4,6-10,12,19,25H,3,5,11,13-14H2,1H3,(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OALFXKQGIJFXHQ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.1277759 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H24ClN3O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 442.0 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC=C(C=C2)Cl)CNC3CCCN(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)CNC3CCCN(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 93.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 441.1277759 30 1 0 1 0 0 0 0 1 -1