60569093 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 54 55 56 57 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 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 1 1 1 1 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 24 25 25 25 26 27 28 29 29 29 30 30 30 14 18 13 26 29 27 30 8 9 12 10 13 40 17 18 10 31 32 11 33 34 35 36 15 16 37 38 39 14 17 20 41 21 42 25 19 22 24 23 43 23 44 26 45 46 28 47 48 49 50 27 28 51 52 53 54 55 56 57 1 1 2 1 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 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 2 1 1 1 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 47 48 49 50 51 52 53 54 55 56 57 5.4071 5.2791 2.866 4.5981 8.8505 6.6804 3.7891 8.2627 9.845 7.2682 10.4328 8.4437 5.6859 5.0981 11.4273 10.026 4.0981 4.5981 4.5981 12.0151 10.6138 3.732 11.6084 5.4641 3.5103 3.732 4.5981 5.4641 2 5.4641 8.0918 8.8199 9.6741 10.4022 7.4391 6.7109 9.0101 8.1916 7.8773 6.9326 11.6795 9.4094 12.6317 10.3617 3.1951 11.9728 6.001 4.0119 3.1459 3.0087 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -0.2542 2.4195 -3.8419 -4.8419 2.9149 1.4014 -0.2542 2.1059 2.8104 2.2104 3.6194 3.8284 1.5059 0.6969 3.5148 4.5329 0.6969 -0.8419 -1.8419 4.3239 5.3419 -2.3419 5.2374 -2.3419 1.5059 -3.3419 -3.8419 -3.3419 -3.3419 -5.3419 1.5099 1.8341 2.2144 2.5386 2.8064 2.4822 4.0806 4.3948 3.5763 0.835 2.9484 4.5977 4.2591 5.9083 -2.0319 5.739 -2.0319 1.8703 2.0075 1.1415 -3.6519 -2.805 -3.0319 -3.8789 -5.8789 -5.6519 -4.805 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 11 11 14 15 16 19 19 20 21 22 24 26 27 14 18 17 18 15 16 17 20 21 22 24 23 23 26 28 27 28 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 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 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B300040000000000000000000000000016000000030600000000000000001D000001E04100000000C0CC1DE06328793C81408AC032572540082F8A06528380898B53ECCD80D66BAE4F11B9431AA64D611EAA947B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-thiazole-5-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-[methyl-(phenylmethyl)amino]ethyl]-5-thiazolecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-(3,4-dimethoxyphenyl)-4-methyl-N-[2-[methyl-(phenylmethyl)amino]ethyl]-1,3-thiazole-5-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-[benzyl(methyl)amino]ethyl]-2-(3,4-dimethoxyphenyl)-4-methyl-thiazole-5-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H27N3O3S/c1-16-21(22(27)24-12-13-26(2)15-17-8-6-5-7-9-17)30-23(25-16)18-10-11-19(28-3)20(14-18)29-4/h5-11,14H,12-13,15H2,1-4H3,(H,24,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ISNIGLZBZZJGGL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.17731291 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H27N3O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCN(C)CC3=CC=CC=C3 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCN(C)CC3=CC=CC=C3 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 91.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 425.17731291 30 0 0 0 0 0 0 0 1 -1