4797684 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 16 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 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 5 5 5 6 6 7 7 7 8 8 9 9 9 9 10 10 12 13 13 14 15 16 17 18 18 19 20 20 21 21 22 22 23 23 24 25 25 25 26 26 26 17 19 14 25 15 26 11 7 11 31 12 17 8 27 28 10 13 11 12 29 30 14 32 19 16 33 15 16 34 18 20 21 35 22 36 23 37 24 38 24 39 40 41 42 43 44 45 46 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 2 1 2 1 1 1 2 1 1 1 1 2 1 2 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 9.6448 4.5981 2.866 8.0622 6.3301 8.1667 6.3301 5.4641 7.1962 5.4641 7.1962 8.0622 4.5981 4.5981 3.732 3.732 9.1448 9.5516 8.9757 8.9638 10.5461 9.3705 10.9528 10.3651 5.4641 2 6.9407 6.5422 6.5856 6.9841 5.7932 6.001 4.5981 3.1951 9.1046 8.3472 10.9105 9.0061 11.5695 10.6172 5.7741 6.001 5.1541 1.69 1.4631 2.31 -1.6149 4.7215 3.7215 0.7215 0.7215 -2.273 1.7215 2.2215 -0.7785 3.2215 0.2215 -1.2785 1.7215 3.7215 3.2215 2.2215 -2.4809 -3.3944 -0.8717 -4.2035 -3.499 -5.117 -4.4125 -5.2215 5.2215 3.2215 1.6139 2.3041 -0.6708 -1.3611 0.4115 3.5315 1.1015 1.9115 -0.2653 -4.1386 -2.9974 -5.6186 -4.4773 -5.7879 4.6846 5.5315 5.7585 3.7585 2.9115 2.6846 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 8 8 10 12 13 14 15 18 18 20 21 22 23 17 19 12 17 10 13 14 19 16 15 16 20 21 22 23 24 24 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 445 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 5 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 7 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E07B300040000000000000000000000000016000000030600000000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 N-[(3,4-dimethoxyphenyl)methyl]-2-(2-phenylthiazol-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-phenyl-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-phenyl-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-phenyl-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-phenyl-1,3-thiazol-4-yl)ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-(2-phenylthiazol-4-yl)-N-veratryl-acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C20H20N2O3S/c1-24-17-9-8-14(10-18(17)25-2)12-21-19(23)11-16-13-26-20(22-16)15-6-4-3-5-7-15/h3-10,13H,11-12H2,1-2H3,(H,21,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 YUJXUWGPUJHRBG-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.11946368 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C20H20N2O3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.5 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=CC=C3)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=CC=C3)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 88.7 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 368.11946368 26 0 0 0 0 0 0 0 1 -1