57401312 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 16 8 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 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 3 3 4 5 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 32 32 32 18 24 15 23 52 23 31 32 11 13 14 9 15 42 22 24 10 11 33 12 34 35 36 37 13 38 39 40 41 16 17 18 19 43 20 44 22 21 23 21 45 46 25 26 47 48 49 27 28 29 50 30 51 31 53 31 54 55 56 57 1 1 2 1 1 2 1 1 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 1 1 1 9 7 10 11 33 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 54 55 56 57 7.235 9.8806 9.0146 8.1486 2.5878 10.7466 9.0146 7.0659 9.8806 10.7466 9.8806 11.6127 11.6127 10.7466 9.0146 9.8806 11.6127 8.1486 9.8806 11.6127 10.7466 8.044 9.0146 6.5659 8.7872 5.5714 4.9836 5.1646 3.989 4.1701 3.5823 2 9.8806 11.1452 10.3481 9.27 9.6686 12.2232 11.8247 11.8247 12.2232 8.4776 9.3437 12.1496 12.1496 10.7466 9.202 9.2479 8.3723 5.2357 5.529 8.4776 3.6246 3.9179 2.5016 1.6356 1.4984 2.6664 3.0732 -4.4268 -2.9268 2.9915 -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 4.1141 2.3915 4.0095 2.287 3.096 3.8005 1.6932 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 4.6805 1.8899 -4.7368 4.5111 1.7206 4.1649 4.3021 3.4361 8 8 8 8 5 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 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 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 657 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07B38004000000000000000000000000001600000003C608000000000000001D000001E04100800000C2CC1DE0632CF93C81608AC0325F25C0082F8A0652A380898B53E6CD80C66BAE4F59B9471A864D611E8F9C7BCD8228E20000040000000004000008000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[(3S)-3-[[2-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-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-(4-methoxyphenyl)-4-methyl-thiazole-5-carbonyl]amino]piperidino]benzoic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H25N3O4S/c1-15-21(32-23(25-15)16-8-10-20(31-2)11-9-16)22(28)26-18-6-4-12-27(14-18)19-7-3-5-17(13-19)24(29)30/h3,5,7-11,13,18H,4,6,12,14H2,1-2H3,(H,26,28)(H,29,30)/t18-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 DQMRQCMKXUDKJF-SFHVURJKSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.5 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.15657746 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H25N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC=C(C=C2)OC)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)OC)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 2021.05.07 120 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 451.15657746 32 1 1 0 0 0 0 0 1 -1