60555413 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 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 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 2 3 3 4 4 5 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 12 13 13 13 14 15 15 15 16 17 17 19 19 19 20 20 21 21 22 23 24 25 25 25 26 26 26 12 16 11 22 25 23 26 8 10 11 14 16 18 9 27 28 13 18 29 15 30 31 12 14 32 33 34 19 35 36 37 17 20 21 38 39 40 22 41 24 42 23 24 43 44 45 46 47 48 49 1 1 2 1 1 1 1 1 1 1 1 2 3 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 9 8 13 18 29 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 41 42 43 44 45 46 47 48 49 5.4071 5.2791 2.866 4.5981 6.6804 3.7891 9.4383 7.2682 8.2627 7.0871 5.6859 5.0981 8.6694 4.0981 8.0816 4.5981 4.5981 8.8505 3.5103 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 7.4391 6.7109 8.8793 6.4855 7.1304 8.103 8.9216 9.2358 8.0168 8.6982 8.1464 4.0119 3.1459 3.0087 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 0.5549 3.2285 -3.0329 -4.0329 2.2104 0.5549 4.5329 3.0194 2.9149 1.2969 2.3149 1.5059 2.0014 1.5059 1.1923 -0.0329 -1.0329 3.7239 2.3149 -1.5329 -1.5329 -2.5329 -3.0329 -2.5329 -2.5329 -4.5329 3.6154 3.2912 2.8501 1.1469 0.6784 1.7492 1.435 2.2535 0.5757 1.1275 1.8089 2.6794 2.8165 1.9505 -1.2229 -1.2229 -2.8429 -1.996 -2.2229 -3.0699 -5.0699 -4.8429 -3.996 8 8 8 8 3 8 8 8 8 8 8 8 1 1 6 6 9 12 17 17 20 21 22 23 12 16 14 16 13 14 20 21 22 24 23 24 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 523 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 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04000000000D0CC1DE06328793081408BC072572540082F8A06528380898353ECCD80DA6BAE4F11B8431AA64C611EAA947B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-thiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-5-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-<I>N</I>-ethyl-4-methyl-1,3-thiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-cyanopropyl)-2-(3,4-dimethoxyphenyl)-N-ethyl-4-methyl-thiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H23N3O3S/c1-6-22(11-12(2)10-20)19(23)17-13(3)21-18(26-17)14-7-8-15(24-4)16(9-14)25-5/h7-9,12H,6,11H2,1-5H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UKYLNCNUIGYNQO-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 2021.05.07 373.14601278 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H23N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 373.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCN(CC(C)C#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 CCN(CC(C)C#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 2021.05.07 373.14601278 26 1 0 1 0 0 0 0 1 -1