11503439 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 29 30 30 31 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 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 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 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 6.6472 9.2928 8.4268 7.5608 10.1588 8.4268 6.4781 9.2928 10.1588 9.2928 11.0249 11.0249 10.1588 8.4268 9.2928 11.0249 7.5608 9.2928 11.0249 10.1588 7.4562 8.4268 5.9781 8.1994 4.9836 4.5768 4.3958 3.5823 3.4013 2.9945 8.7559 10.5574 9.7603 8.6822 9.0808 11.6354 11.2369 11.2369 11.6354 7.8898 8.7559 11.5618 11.5618 10.1588 8.6142 8.6601 7.7845 4.9413 4.648 7.8898 3.3301 3.0368 2.9915 2.6664 3.0732 -4.4268 -2.9268 -0.4268 1.5732 4.2756 1.0732 1.5732 0.0732 1.0732 0.0732 -1.4268 2.5732 -1.9268 -1.9268 3.0732 -2.9268 -2.9268 -3.4268 4.0677 -3.4268 3.4096 4.7368 3.305 2.3915 4.1141 2.287 4.0095 3.096 0.7632 2.0481 2.0481 0.1808 -0.5094 0.9655 1.6558 -0.5094 0.1808 1.2632 -1.6168 -1.6168 -3.2368 -4.0468 4.2761 5.1517 5.1976 1.8899 4.6805 -4.7368 1.7206 4.5111 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 24 22 24 7 16 17 19 20 22 21 21 27 28 29 30 31 31 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 646 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 00000371E07B30004400000000000000000000000001600000003C608000000000000001D000001E06100800000C2AC1DE2432C993C81208AC0325F25C0082F0A0650F380898B5386ED80866BAE1D79194718864D601E8D9C7BCC8208E04000040000000000800008000000000000000000000 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]-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]-oxomethyl]amino]-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-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-[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 3-[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 3-[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)15-7-9-17(24)10-8-15)21(28)26-18-5-3-11-27(13-18)19-6-2-4-16(12-19)23(29)30/h2,4,6-10,12,18H,3,5,11,13H2,1H3,(H,26,28)(H,29,30) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UEIFAMIUBPSKHA-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=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)NC3CCCN(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 0 1 0 0 0 0 1 -1