5307918 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 16 8 8 7 7 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 4 4 5 6 6 6 6 7 7 7 8 9 9 10 11 11 11 12 12 14 15 15 16 16 17 17 18 19 19 19 14 19 5 8 13 12 13 28 10 7 8 20 21 11 22 23 9 10 24 13 25 26 27 14 15 16 17 29 18 30 18 31 32 33 34 35 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 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 2.866 5.9641 6.3301 4.5981 6.2731 4.3763 4.783 4.9641 4.6551 5.4641 4.1953 4.5981 5.4641 3.732 5.4641 3.732 5.4641 4.5981 2 3.8623 3.9456 5.2971 5.2137 4.0654 4.6969 3.8308 3.6937 4.0611 6.001 3.1951 6.001 4.5981 1.69 1.4631 2.31 -2.2852 1.7536 -1.2852 -1.2852 0.8026 2.5626 3.4762 1.7536 0.8026 0.2148 4.2852 -2.2852 -0.7852 -2.7852 -2.7852 -3.7852 -3.7852 -4.2852 -2.7852 2.9094 2.1167 3.1295 3.9222 0.611 4.6496 4.7868 3.9208 -0.9752 -2.4752 -4.0952 -4.0952 -4.9052 -2.2483 -3.0952 -3.3222 8 8 8 8 8 8 8 8 8 8 8 2 2 5 8 9 12 12 14 15 16 17 5 8 10 9 10 14 15 16 17 18 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 301 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 1 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 00000371E073300040000000000000000000000000016000000030000000000000000001C000001E0414000000080C81D600B2C592D00008A901A5725200820000272A1028983DB66CDA08663AE09593943188669418C8C9C73F88008000000000000001000000000000000200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methylsulfanylphenyl)-5-propyl-isoxazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(methylthio)phenyl]-5-propyl-3-isoxazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-methylsulfanylphenyl)-5-propyl-1,2-oxazole-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methylsulfanylphenyl)-5-propyl-1,2-oxazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methylsulfanylphenyl)-5-propyl-1,2-oxazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(methylthio)phenyl]-5-propyl-isoxazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H16N2O2S/c1-3-6-10-9-12(16-18-10)14(17)15-11-7-4-5-8-13(11)19-2/h4-5,7-9H,3,6H2,1-2H3,(H,15,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WUNROTRAZZYREW-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H16N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.36 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC(=NO1)C(=O)NC2=CC=CC=C2SC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCC1=CC(=NO1)C(=O)NC2=CC=CC=C2SC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 80.4 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 276.09324893 19 0 0 0 0 0 0 0 1 -1