17587941 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 16 8 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 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 7 7 7 8 8 9 9 9 10 10 11 11 11 11 12 14 14 14 15 15 17 17 18 19 20 21 22 22 23 23 24 25 26 27 27 27 28 28 28 29 29 29 30 30 30 16 21 18 27 19 28 24 29 13 25 30 9 13 35 12 16 10 31 32 15 17 12 13 33 34 21 16 22 23 18 36 20 37 19 20 38 39 24 40 26 41 25 26 42 43 44 45 46 47 48 49 50 51 52 53 54 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 1 1 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 7.0168 4.9836 2.9945 4.4757 6.5212 6.2078 4.9389 5.3987 5.3457 4.7579 5.12 5.7078 5.5267 6.2078 5.1646 6.2078 3.7634 4.5768 3.5823 3.1756 6.7078 5.3417 7.0738 5.3417 6.2078 7.0738 5.9781 2 3.6097 7.0738 5.8597 5.7764 4.606 4.6893 4.3223 5.7812 3.5112 2.559 7.0722 4.8048 7.6107 7.6107 6.0429 6.5947 5.9133 1.9352 1.3834 2.0648 3.9197 3.0728 3.2997 6.7638 7.6107 7.3838 -1.429 6.4123 6.2032 -5.0168 1.3491 -6.0168 2.0536 -1.429 2.9672 3.7762 0.331 -0.478 1.2446 -3.0168 4.6897 -2.0168 3.6716 5.4987 5.3942 4.4807 -0.478 -3.5168 -3.5168 -4.5168 -5.0168 -4.5168 6.5168 6.0987 -4.5168 -6.5168 2.6205 3.4132 0.6777 -0.1149 1.9888 4.7545 3.1052 4.4158 0.0236 -3.2068 -3.2068 -4.8268 5.9002 6.5816 7.1334 6.7153 6.0339 5.4821 -3.9799 -4.2068 -5.0538 -7.0538 -6.8268 -5.9799 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 10 10 12 14 14 15 17 18 19 22 23 24 25 16 21 12 16 15 17 21 22 23 18 20 19 20 24 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 540 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B380040000000000000000000000000016000000030600000000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 <I>N</I>-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3,4-dimethoxyphenyl)methyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-veratryl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O5S/c1-26-17-7-5-14(9-19(17)28-3)12-23-21(25)11-16-13-30-22(24-16)15-6-8-18(27-2)20(10-15)29-4/h5-10,13H,11-12H2,1-4H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 LRXKHTAKPHODRO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.2 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.14059304 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O5S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=C(C=C(C=C1)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 107 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 428.14059304 30 0 0 0 0 0 0 0 1 2