57392629 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 25 25 25 26 26 27 28 28 29 29 30 30 31 27 18 23 15 24 50 24 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 24 21 44 45 25 26 46 47 48 27 28 29 30 49 31 51 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 1 2 2 1 1 1 1 2 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 3.808 5.6527 8.2983 7.4323 6.5662 9.1643 7.4323 5.4836 8.2983 9.1643 8.2983 10.0303 10.0303 9.1643 7.4323 8.2983 10.0303 6.5662 8.2983 10.0303 9.1643 6.4617 4.9836 7.4323 7.2049 3.989 3.4013 3.5823 2.4067 2.5878 2 7.7614 9.5628 8.7658 7.6877 8.0862 10.6409 10.2424 10.2424 10.6409 6.8953 7.7614 10.5673 10.5673 9.1643 7.6197 7.6656 6.79 3.9467 6.8953 2.0423 2.3356 1.3834 4.8822 2.521 2.9278 -4.5722 -3.0722 -0.5722 1.4278 4.1302 0.9278 1.4278 -0.0722 0.9278 -0.0722 -1.5722 2.4278 -2.0722 -2.0722 2.9278 -3.0722 -3.0722 -3.5722 3.9223 3.2642 -3.5722 4.5914 3.1597 3.9687 2.2461 3.8642 2.1416 2.9506 0.6178 1.9027 1.9027 0.0354 -0.6548 0.8201 1.5104 -0.6548 0.0354 1.1178 -1.7622 -1.7622 -3.3822 -4.1922 4.1307 5.0063 5.0522 1.7445 -4.8822 4.3657 1.5752 2.8858 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 23 22 23 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 00000371E07B30004400000000000000000000000001600000003C608000000000000001D000001E06100800000C2AC1DE2432C993C81208AC0325F25C0082F0A0650F380898B5386ED80866BAE1D79194718864D601E8D9C7BCC8208E00000040000100000000008000020000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S)-3-[[2-(2-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-(2-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-(2-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-(2-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-(2-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-(2-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)18-9-2-3-10-19(18)24)21(28)26-16-7-5-11-27(13-16)17-8-4-6-15(12-17)23(29)30/h2-4,6,8-10,12,16H,5,7,11,13H2,1H3,(H,26,28)(H,29,30)/t16-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OXKKXYLAWRXVOF-INIZCTEOSA-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=C2Cl)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=C2Cl)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