60537107 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 16 8 8 7 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 2 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 15 15 15 18 18 19 20 20 21 21 22 22 23 23 24 25 25 26 26 27 27 28 28 29 30 30 30 19 30 16 17 8 12 33 16 18 41 17 20 42 31 9 10 13 15 11 32 14 17 16 34 35 14 36 37 38 39 40 19 21 22 25 26 23 43 24 44 24 45 46 27 47 28 48 29 49 29 50 51 31 52 53 1 1 2 2 1 1 1 1 1 1 1 1 1 3 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 2 2 2 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 6.3301 6.3301 3.732 6.3301 4.5981 4.5981 8.9282 6.3301 7.1962 5.4641 5.4641 5.4641 7.1962 6.3301 8.0622 5.4641 4.5981 4.5981 5.4641 3.732 3.732 5.4641 3.732 4.5981 3.732 2.866 2.866 2 2 7.1962 8.0622 4.9272 6.8671 4.8535 5.252 7.7331 6.3301 8.3722 8.5991 7.7522 4.0611 5.135 3.1951 6.001 3.1951 4.5981 4.269 2.866 2.866 1.4631 1.4631 7.5947 6.7976 3.5 2.5 -2 0.5 2.5 -3.5 3 -0.5 -1 -1 -2 1 -2 -2.5 -0.5 2 -2.5 3.5 4 -4 4 5 5 5.5 -5 -3.5 -5.5 -4 -5 4 3.5 -0.69 0.81 1.1077 0.4174 -2.31 -3.12 -1.0369 -0.19 0.0369 2.19 -3.81 3.69 5.31 5.31 6.12 -5.31 -2.88 -6.12 -3.69 -5.31 4.475 4.475 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 10 11 13 18 18 19 20 20 21 22 23 25 26 27 28 9 10 13 11 14 14 19 21 22 25 26 23 24 24 27 28 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BB0004000000000000000000000000000000000003060C0000000000000015000001E04100000000C08C5D804B2C182C00008980625525000820000250A1008889D8864C8086032E095B1942108609400E8C9871C88008E40000040000201008000008000040200000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxo-ethyl]amino]-4-methyl-N-phenyl-benzamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-(cyanomethylthio)anilino]-2-oxoethyl]amino]-4-methyl-N-phenylbenzamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-4-methyl-<I>N</I>-phenylbenzamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-(cyanomethylsulfanyl)anilino]-2-oxoethyl]amino]-4-methyl-N-phenylbenzamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[[2-(cyanomethylsulfanyl)phenyl]amino]-2-oxidanylidene-ethyl]amino]-4-methyl-N-phenyl-benzamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[2-[2-(cyanomethylthio)anilino]-2-keto-ethyl]amino]-4-methyl-N-phenyl-benzamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H22N4O2S/c1-17-11-12-18(24(30)27-19-7-3-2-4-8-19)15-21(17)26-16-23(29)28-20-9-5-6-10-22(20)31-14-13-25/h2-12,15,26H,14,16H2,1H3,(H,27,30)(H,28,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RTTNHBOGIVHSLP-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.14634713 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H22N4O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)NCC(=O)NC3=CC=CC=C3SCC#N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(C=C(C=C1)C(=O)NC2=CC=CC=C2)NCC(=O)NC3=CC=CC=C3SCC#N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 119 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 430.14634713 31 0 0 0 0 0 0 0 1 -1