16415329 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 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 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 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 11 13 14 14 15 15 16 16 16 18 18 19 19 20 22 22 23 23 24 25 26 27 27 27 28 28 28 29 29 29 17 20 12 21 27 24 28 25 29 9 12 36 13 17 9 10 30 31 32 33 14 15 12 13 34 35 20 18 37 19 38 17 22 23 21 39 21 40 41 24 42 26 43 25 26 44 45 46 47 48 49 50 51 52 53 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 2 1 1 2 1 2 1 1 1 1 1 1 2 1 2 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 5.4071 4.9116 4.7751 2.866 4.5981 3.3292 3.7891 3.1482 3.736 3.5549 3.5103 3.917 4.0981 4.5494 2.9672 4.5981 4.5981 4.9562 3.3739 5.0981 4.3684 3.732 5.4641 3.732 4.5981 5.4641 4.1874 2 5.4641 2.6342 2.7175 4.25 4.1667 2.9963 3.0796 2.7126 4.9139 2.3505 5.5728 3.0094 5.4625 3.1951 6.001 6.001 4.689 3.8229 3.6858 2.31 1.4631 1.69 5.1541 6.001 5.7741 -2.2903 0.4878 6.5691 -5.8781 -6.8781 1.1923 -2.2903 2.9149 2.1059 3.8284 -0.5302 0.3833 -1.3392 3.933 4.6374 -3.8781 -2.8781 4.8465 5.551 -1.3392 5.6555 -4.3781 -4.3781 -5.3781 -5.8781 -5.3781 7.3781 -5.3781 -7.3781 3.2616 2.4689 1.7592 2.5519 -0.1835 -0.9762 1.1275 3.4314 4.5726 4.9113 6.0526 -0.8377 -4.0681 -4.0681 -5.6881 7.7425 7.8797 7.0137 -4.8412 -5.0681 -5.915 -7.915 -7.6881 -6.8412 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 10 10 13 14 15 16 16 18 19 22 23 24 25 17 20 13 17 14 15 20 18 19 22 23 21 21 24 26 25 26 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 501 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 6 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 00000371E07B380040000000000000000000000000016000000030600000000000000001D000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0920E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-(4-methoxyphenyl)ethyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-[2-(4-methoxyphenyl)ethyl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-(4-methoxyphenyl)ethyl]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-[2-(4-methoxyphenyl)ethyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C22H24N2O4S/c1-26-18-7-4-15(5-8-18)10-11-23-21(25)13-17-14-29-22(24-17)16-6-9-19(27-2)20(12-16)28-3/h4-9,12,14H,10-11,13H2,1-3H3,(H,23,25) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 GATHQIKBELGHLK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 3.7 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.14567842 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C22H24N2O4S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CCNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 COC1=CC=C(C=C1)CCNC(=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 2021.10.14 97.9 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 412.14567842 29 0 0 0 0 0 0 0 1 -1