51266842 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 16 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 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 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 15 15 17 18 18 18 20 21 21 22 22 23 24 25 26 26 26 27 27 27 19 20 13 16 23 26 24 27 9 13 37 14 16 40 17 19 10 11 12 28 29 30 31 32 33 34 35 36 14 38 39 16 17 41 42 20 19 21 22 43 23 44 25 45 24 25 46 47 48 49 50 51 52 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 2 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 5.4071 2.1537 4.9116 2.866 4.5981 3.5549 3.3292 3.7891 2.9672 2.3794 3.7762 2.1581 3.1482 3.736 3.5103 3.917 4.0981 4.5981 4.5981 5.0981 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 2.881 2.0149 1.8778 4.1406 4.2778 3.4117 1.7937 1.6565 2.5226 4.1715 4.25 4.1667 2.7126 2.9963 3.0796 5.4625 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -1.3245 3.7762 1.4537 -4.9123 -5.9123 4.7942 2.1581 -1.3245 5.6033 6.4123 6.191 5.0155 3.8807 3.0717 0.4356 1.3491 -0.3734 -2.9123 -1.9123 -0.3734 -3.4123 -3.4123 -4.4123 -4.9123 -4.4123 -4.4123 -6.4123 6.7767 6.9139 6.0479 5.6895 6.5555 6.6926 5.5171 4.651 4.5139 4.8591 2.725 3.5177 2.0933 0.7823 -0.0104 0.1282 -3.1023 -3.1023 -4.7223 -3.8754 -4.1023 -4.9492 -6.9492 -6.7223 -5.8754 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 17 18 18 21 22 23 24 19 20 17 19 20 21 22 23 25 24 25 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 512 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 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030000000000000000001C000001E04100000000C8CC5DE06B28792C81408AC032572540082F8A0612A380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(tert-butylamino)-2-oxo-ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]acetamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 <I>N</I>-[2-(<I>tert</I>-butylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(tert-butylamino)-2-oxoethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(tert-butylamino)-2-oxidanylidene-ethyl]-2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-[2-(tert-butylamino)-2-keto-ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25N3O4S/c1-19(2,3)22-17(24)10-20-16(23)9-13-11-27-18(21-13)12-6-7-14(25-4)15(8-12)26-5/h6-8,11H,9-10H2,1-5H3,(H,20,23)(H,22,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JBAJOBJCPNEAKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.15657746 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H25N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C)(C)NC(=O)CNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 391.15657746 27 0 0 0 0 0 0 0 1 -1