24816992 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 17 16 8 8 7 7 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 2 2 3 4 5 5 5 6 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 12 13 14 14 15 15 16 17 17 18 18 19 19 19 20 20 22 23 21 16 23 12 13 9 11 13 22 23 8 9 12 24 10 25 26 27 28 11 29 30 31 32 14 16 15 17 18 19 22 20 33 21 34 35 36 37 21 38 39 40 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 2 1 1 1 1 1 1 1 1 7 8 9 12 24 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 2.866 6.3776 2 3.732 4.5981 6.5468 3.732 4.5981 3.732 5.4641 5.4641 2.866 4.5981 2.866 3.732 5.4641 2 3.732 4.5981 2 2.866 5.5686 7.0468 3.732 4.9966 4.1996 3.1215 3.52 6.0747 5.6762 5.6762 6.0747 1.4631 4.269 4.2881 5.135 4.9081 1.4631 5.1079 7.6634 4.3512 -2.742 -0.1488 -3.1488 -1.6488 -4.3512 -0.1488 0.3512 -1.1488 -0.1488 -1.1488 0.3512 -2.6488 1.3512 1.8512 -3.1488 1.8512 2.8512 1.3512 2.8512 3.3512 -4.1433 -3.4852 0.4712 0.8262 0.8262 -1.0411 -1.7314 -0.2564 0.4338 -1.7314 -1.0411 1.5412 3.1612 0.8143 1.0412 1.8882 3.1612 -4.5582 -3.4204 8 8 8 8 3 8 8 8 8 8 8 8 2 2 6 6 7 14 14 15 16 17 18 20 16 23 22 23 12 15 17 18 22 20 21 21 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 462 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004400000000000000000000000001600000003C400000000000000001C000001E06000000000D06C1DA24BE8193081008AC02B177540082F0A0750D3848D80D2846C808203AC1D710842188208600C889C71889C08E84000020001000000800004000200000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chloro-2-methyl-phenyl)-[1-(thiazole-5-carbonyl)-3-piperidyl]methanone IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chloro-2-methylphenyl)-[1-[oxo(5-thiazolyl)methyl]-3-piperidinyl]methanone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chloro-2-methylphenyl)-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methanone IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chloro-2-methylphenyl)-[1-(1,3-thiazole-5-carbonyl)piperidin-3-yl]methanone IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chloranyl-2-methyl-phenyl)-[1-(1,3-thiazol-5-ylcarbonyl)piperidin-3-yl]methanone IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (4-chloro-2-methyl-phenyl)-[1-(thiazole-5-carbonyl)-3-piperidyl]methanone InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H17ClN2O2S/c1-11-7-13(18)4-5-14(11)16(21)12-3-2-6-20(9-12)17(22)15-8-19-10-23-15/h4-5,7-8,10,12H,2-3,6,9H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UEFUMHWCAZACNK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.0699267 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H17ClN2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.8 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)C(=O)C2CCCN(C2)C(=O)C3=CN=CS3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=CC(=C1)Cl)C(=O)C2CCCN(C2)C(=O)C3=CN=CS3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 78.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 348.0699267 23 1 0 1 0 0 0 0 1 -1