60578244 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 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 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 4 5 5 5 6 6 7 8 8 8 9 9 9 10 11 12 12 12 13 14 15 15 16 16 16 17 17 18 18 18 19 19 20 21 22 24 24 24 25 25 25 11 14 10 20 24 21 25 8 10 12 13 14 23 9 26 27 16 28 29 11 13 23 30 31 18 15 17 19 32 33 34 20 35 36 37 38 22 39 21 22 40 41 42 43 44 45 46 1 1 2 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 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 5.4071 5.2791 2.866 4.5981 6.6804 3.7891 9.0762 7.2682 8.2627 5.6859 5.0981 7.0871 4.0981 4.5981 4.5981 8.8505 3.732 3.5103 5.4641 3.732 4.5981 5.4641 8.0816 2 5.4641 7.4391 6.7109 8.0918 8.8199 6.4855 7.1304 9.3521 9.2149 8.3489 3.1951 4.0119 3.1459 3.0087 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 0.9594 3.633 -2.6284 -3.6284 2.6149 0.9594 1.4923 3.4239 3.3194 2.7194 1.9104 1.7014 1.9104 0.3716 -0.6284 4.1284 -1.1284 2.7194 -1.1284 -2.1284 -2.6284 -2.1284 1.5968 -2.1284 -4.1284 4.0199 3.6957 2.7234 3.0476 1.5514 1.0829 3.764 4.63 4.4928 -0.8184 3.0839 3.221 2.355 -0.8184 -2.4384 -1.5915 -1.8184 -2.6654 -4.6654 -4.4384 -3.5915 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 11 15 15 17 19 20 21 11 14 13 14 13 17 19 20 22 21 22 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 495 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 0 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04000000000C0CC1DE06328793081408BC072572540082F8A06528380898353ECCD80D26BAE4F11B8431AA64C611EAA947B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-4-methyl-N-propyl-thiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-4-methyl-N-propyl-5-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-4-methyl-<I>N</I>-propyl-1,3-thiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-4-methyl-N-propyl-1,3-thiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-4-methyl-N-propyl-1,3-thiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(cyanomethyl)-2-(3,4-dimethoxyphenyl)-4-methyl-N-propyl-thiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H21N3O3S/c1-5-9-21(10-8-19)18(22)16-12(2)20-17(25-16)13-6-7-14(23-3)15(11-13)24-4/h6-7,11H,5,9-10H2,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FAINZGOQYMIAML-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CC#N)C(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OC)OC)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCN(CC#N)C(=O)C1=C(N=C(S1)C2=CC(=C(C=C2)OC)OC)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 104 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 359.13036271 25 0 0 0 0 0 0 0 1 -1