60622460 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 8 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 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 2 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 9 10 10 11 12 12 12 15 15 16 16 17 17 18 19 19 20 20 21 22 23 24 25 26 26 27 27 28 28 29 29 29 30 30 30 31 31 32 32 33 14 18 20 26 21 29 24 30 13 8 13 38 11 14 10 34 35 11 13 36 37 15 16 18 14 17 19 22 39 23 40 21 41 42 25 43 22 23 24 44 45 25 46 27 28 31 47 32 48 49 50 51 52 53 54 33 55 33 56 57 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 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 6.2033 2.181 3.6622 5.3943 5.7078 4.1254 4.5853 4.5322 4.3065 3.9444 4.8943 5.3943 4.7132 5.3943 4.3511 2.9499 4.5283 5.8943 6.2603 2.7688 4.5283 3.7634 2.3621 5.3943 6.2603 2.5878 2 3.5823 2.7962 6.2603 2.4067 3.989 3.4013 5.0462 4.9629 3.7925 3.8758 3.5088 4.9677 2.6977 3.9913 6.2587 6.7972 4.0155 1.7455 6.7972 1.3834 3.9467 3.1062 2.2593 2.4862 5.9503 6.7972 6.5703 2.0423 4.6056 3.6534 -2.6426 4.9897 -6.2303 -7.2303 0.1356 0.8401 -2.6426 1.7536 -0.8825 2.5626 -1.6915 -4.2303 0.0311 -3.2303 3.4762 2.4581 -4.7303 -1.6915 -4.7303 4.1807 -5.7303 4.2852 3.2671 -6.2303 -5.7303 5.9032 6.7123 6.0078 -5.7303 -7.7303 7.6258 6.9213 7.7303 1.4069 2.1996 -0.5358 -1.3285 0.7753 3.541 1.8917 -4.4203 -1.1899 -4.4203 4.8516 3.2023 -6.0403 6.6474 5.5062 -5.1934 -5.4203 -6.2673 -8.2673 -8.0403 -7.1934 8.1274 6.9861 8.2967 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 11 12 12 15 16 17 19 20 20 21 24 26 26 27 28 31 32 14 18 11 14 15 16 18 17 19 22 23 21 25 22 23 24 25 27 28 31 32 33 33 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 595 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 00000371E07B38004000000000000000000000000001600000003060C000000000000001D400001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B86382AE4D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[(4-phenoxyphenyl)methyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[(4-phenoxyphenyl)methyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-[(4-phenoxyphenyl)methyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-phenoxyphenyl)methyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[(4-phenoxyphenyl)methyl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-(4-phenoxybenzyl)acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C26H24N2O4S/c1-30-23-13-10-19(14-24(23)31-2)26-28-20(17-33-26)15-25(29)27-16-18-8-11-22(12-9-18)32-21-6-4-3-5-7-21/h3-14,17H,15-16H2,1-2H3,(H,27,29) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WBJGNTHCYRONAO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.14567842 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C26H24N2O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=C(C=C(C=C1)C2=NC(=CS2)CC(=O)NCC3=CC=C(C=C3)OC4=CC=CC=C4)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 97.9 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 460.14567842 33 0 0 0 0 0 0 0 1 -1