51486338 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 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 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 10 13 13 13 14 15 15 15 17 17 17 18 19 19 20 20 21 22 23 24 24 24 25 25 25 26 26 26 16 18 11 12 21 25 22 26 9 12 28 11 17 34 14 16 11 13 27 12 14 29 30 31 32 33 18 16 19 20 24 35 36 37 21 38 23 39 22 23 40 41 42 43 44 45 46 47 48 49 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 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 9 6 11 13 27 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 5.4071 2.1537 4.9116 2.866 4.5981 3.3292 3.5549 3.7891 3.736 3.5103 3.1482 3.917 4.7305 4.0981 4.5981 4.5981 2.9672 5.0981 3.732 5.4641 3.732 4.5981 5.4641 3.3739 2 5.4641 4.1004 2.7126 2.9963 3.0796 4.7953 5.3471 4.6657 4.1715 2.4531 2.5365 5.4625 3.1951 6.001 6.001 3.9403 3.6261 2.8075 2.31 1.4631 1.69 5.1541 6.001 5.7741 -1.3768 3.7239 1.4014 -4.9646 -5.9646 2.1059 4.742 -1.3768 3.0194 0.3833 3.8284 1.2969 3.1239 -0.4257 -2.9646 -1.9646 5.551 -0.4257 -3.4646 -3.4646 -4.4646 -4.9646 -4.4646 6.4646 -4.4646 -6.4646 2.5178 2.0411 0.73 -0.0627 2.5074 3.1888 3.7406 4.8068 5.8977 5.105 0.0759 -3.1546 -3.1546 -4.7745 6.2124 7.0309 6.7167 -3.9276 -4.1546 -5.0015 -7.0015 -6.7746 -5.9276 8 8 8 8 5 8 8 8 8 8 8 8 1 1 8 8 9 14 15 15 19 20 21 22 16 18 14 16 6 18 19 20 21 23 22 23 0 Compound Canonicalized 5 2011.04.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 479 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 00000371E07B380040000000000000000000000000016000000030000000000000000001C000001E04100000000C2CC5DE06B28792C81408AC032572540082F8A0612A380888B5BEAC980D66BAA4F53B94302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-ethyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-N-ethylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-<I>N</I>-ethylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-ethylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino]-N-ethyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-ethyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C18H23N3O4S/c1-5-19-17(23)11(2)20-16(22)9-13-10-26-18(21-13)12-6-7-14(24-3)15(8-12)25-4/h6-8,10-11H,5,9H2,1-4H3,(H,19,23)(H,20,22)/t11-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JMLXGRDHKGSCLD-LLVKDONJSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.14092740 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H23N3O4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC(=O)C(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 CCNC(=O)[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 2021.05.07 118 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 377.14092740 26 1 1 0 0 0 0 0 1 -1