56118052 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 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 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 10 10 11 11 11 12 13 13 13 14 14 16 16 16 19 19 20 21 21 22 23 23 24 24 25 26 27 27 28 28 30 30 30 31 31 31 32 32 32 15 20 22 30 25 31 29 32 17 18 11 18 39 16 17 40 12 15 12 17 33 34 14 35 36 20 15 19 21 23 24 18 37 38 22 41 42 26 43 25 27 44 28 45 26 46 29 47 29 48 49 50 51 52 53 54 55 56 57 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 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 55 56 57 5.4071 2.866 4.5981 4.5941 4.9116 2.1537 3.5549 3.3292 3.7891 3.5103 2.9672 4.0981 4.5981 3.3739 4.5981 3.736 3.917 3.1482 3.732 5.0981 5.4641 3.732 4.3684 2.7861 4.5981 5.4641 4.7751 3.1928 4.1874 2 5.4641 4.0063 2.9963 3.0796 2.4531 2.5365 4.25 4.1667 4.1715 2.7126 3.1951 5.4625 6.001 4.7328 2.1695 6.001 5.3917 2.8284 2.31 1.4631 1.69 5.1541 6.001 5.7741 4.5079 3.6419 3.5047 -3.1516 -6.7394 -7.7394 7.4304 -0.3734 1.9491 2.9672 0.331 -3.1516 -1.3915 3.7762 -2.2005 -4.7394 4.6897 -3.7394 1.2446 -0.478 2.0536 -5.2394 -2.2005 -5.2394 -6.2394 4.7942 5.4987 -6.7394 -6.2394 5.7078 6.4123 6.5168 -6.2394 -8.2394 8.2394 -1.0448 -1.8375 4.1229 3.3302 0.8979 1.6906 3.032 0.2662 -4.9294 -1.6989 -4.9294 4.2927 5.4339 -6.5494 5.7726 6.9139 -5.7024 -5.9294 -6.7763 -8.7763 -8.5494 -7.7024 8.6038 8.741 7.875 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 12 13 13 14 14 19 21 22 23 24 25 27 28 15 20 12 15 20 19 21 23 24 22 26 25 27 28 26 29 29 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 602 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030600000000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-[(4-methoxyphenyl)methylamino]-2-oxo-ethyl]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-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]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>-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]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-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]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-[2-[(4-methoxyphenyl)methylamino]-2-oxidanylidene-ethyl]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-[2-keto-2-(p-anisylamino)ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C23H25N3O5S/c1-29-18-7-4-15(5-8-18)12-24-22(28)13-25-21(27)11-17-14-32-23(26-17)16-6-9-19(30-2)20(10-16)31-3/h4-10,14H,11-13H2,1-3H3,(H,24,28)(H,25,27) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UDWOMSZLFJZZKL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.15149208 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C23H25N3O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CNC(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC1=CC=C(C=C1)CNC(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 127 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 455.15149208 32 0 0 0 0 0 0 0 1 -1