51880678 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 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 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 14 14 14 15 15 15 16 17 18 19 19 20 20 21 21 22 23 24 25 25 25 26 26 26 17 18 13 22 25 23 26 8 13 39 16 17 8 9 27 28 12 29 10 30 31 11 32 33 14 34 35 36 37 38 15 40 41 42 16 43 44 18 19 45 20 21 22 46 24 47 23 24 48 49 50 51 52 53 54 1 1 2 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 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 8 5 12 7 29 2 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 5.4071 4.9116 2.866 4.5981 3.3292 3.7891 3.1482 3.736 3.5549 2.9672 3.3739 4.7305 3.917 2.7861 3.5103 4.0981 4.5981 5.0981 4.5981 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 2.6342 2.7175 4.1004 4.0689 3.9856 2.4531 2.5365 3.8879 3.8046 4.7953 5.3471 4.6657 2.7126 3.2877 2.4217 2.2845 2.9963 3.0796 5.4625 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -1.7813 0.9969 -5.369 -6.369 1.7014 -1.7813 3.4239 2.6149 4.3375 5.1465 6.06 2.7194 0.8924 6.869 -0.0212 -0.8302 -2.369 -0.8302 -3.369 -3.869 -3.869 -4.869 -5.369 -4.869 -4.869 -6.869 3.7706 2.9779 2.1133 3.9908 4.7835 5.4932 4.7005 5.7133 6.506 2.1028 2.7842 3.336 1.6366 7.2335 7.3706 6.5046 0.3255 -0.4672 -0.3286 -3.559 -3.559 -5.179 -4.3321 -4.559 -5.406 -7.406 -7.179 -6.3321 8 8 8 8 6 8 8 8 8 8 8 8 1 1 6 6 8 16 19 19 20 21 22 23 17 18 16 17 5 18 20 21 22 24 23 24 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 424 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1 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 00000371E07B300040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]-N-[(1S)-1-methylhexyl]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-[(2S)-heptan-2-yl]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<I>S</I>)-heptan-2-yl]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-[(2S)-heptan-2-yl]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-[(2S)-heptan-2-yl]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-[(1S)-1-methylhexyl]acetamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C20H28N2O3S/c1-5-6-7-8-14(2)21-19(23)12-16-13-26-20(22-16)15-9-10-17(24-3)18(11-15)25-4/h9-11,13-14H,5-8,12H2,1-4H3,(H,21,23)/t14-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 LQEMUOQANAIOMO-AWEZNQCLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 4.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.18206393 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C20H28N2O3S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCCC(C)NC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCCCC[C@H](C)NC(=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 88.7 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 376.18206393 26 1 1 0 0 0 0 0 1 -1