60571217 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 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 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 7 8 8 8 9 9 10 10 10 11 12 12 12 13 14 14 15 15 16 17 17 18 19 20 21 21 22 22 23 24 25 26 26 26 27 27 27 16 18 11 23 26 24 27 8 11 12 13 16 19 20 9 10 28 14 15 29 30 31 13 32 33 34 18 19 35 20 36 17 21 22 37 38 39 23 40 25 41 24 25 42 43 44 45 46 47 48 1 1 2 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 8 5 9 10 28 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 5.4071 2.5158 2.866 4.5981 3.917 3.7891 4.5494 3.3292 3.736 2.3347 3.5103 4.9116 4.0981 3.1482 4.7305 4.5981 4.5981 5.0981 3.5549 5.1372 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 3.0771 2.2699 1.7181 2.3995 4.9764 5.5282 4.8467 2.5316 5.0949 5.4625 3.1905 5.7538 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -0.5677 1.0878 -4.1555 -5.1555 2.1059 -0.5677 5.6555 2.9149 3.8284 2.8104 1.1923 2.2104 0.3833 4.6374 3.933 -1.1555 -2.1555 0.3833 5.551 4.8465 -2.6555 -2.6555 -3.6555 -4.1555 -3.6555 -3.6555 -5.6555 2.3485 3.427 2.7456 2.1938 1.5938 2.2752 2.827 4.5726 3.4314 0.8849 6.0526 4.9113 -2.3455 -2.3455 -3.9655 -3.1186 -3.3455 -4.1925 -6.1925 -5.9655 -5.1186 8 8 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 9 9 13 14 15 17 17 21 22 23 24 16 18 13 16 19 20 10 14 15 18 19 20 21 22 23 25 24 25 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 489 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 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B30004000000000000000000000000001600000003C400000000000000001F000001E04000000000C2CC5DE06BE8793081408AC033577540082F8A0772A3808D835BEECD80D66E2E4B1BB94302A64C611EAE887B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(4-pyridyl)ethyl]thiazole-4-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-4-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-<I>N</I>-methyl-<I>N</I>-(1-pyridin-4-ylethyl)-1,3-thiazole-4-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-1,3-thiazole-4-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-N-methyl-N-(1-pyridin-4-ylethyl)-1,3-thiazole-4-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-N-methyl-N-[1-(4-pyridyl)ethyl]thiazole-4-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H21N3O3S/c1-13(14-7-9-21-10-8-14)23(2)20(24)16-12-27-19(22-16)15-5-6-17(25-3)18(11-15)26-4/h5-13H,1-4H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 VVYCFVLJHIOABQ-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 2021.05.07 383.13036271 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H21N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=NC=C1)N(C)C(=O)C2=CSC(=N2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1=CC=NC=C1)N(C)C(=O)C2=CSC(=N2)C3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 92.8 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 383.13036271 27 1 0 1 0 0 0 0 1 -1