51578765 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 11 11 11 12 12 12 12 13 13 13 15 15 15 16 17 18 18 19 19 19 20 21 21 22 22 23 24 25 26 26 26 27 27 27 17 20 10 14 23 26 24 27 9 14 29 10 11 37 16 17 10 13 28 15 30 31 14 16 32 33 34 35 36 19 38 39 20 18 21 22 40 41 42 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 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 9 6 13 10 28 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 5.4071 2.1537 4.9116 2.866 4.5981 3.3292 3.5549 3.7891 3.736 3.1482 2.9672 3.5103 4.7305 3.917 3.3739 4.0981 4.5981 4.5981 2.7861 5.0981 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 4.1004 2.7126 2.4531 2.5365 2.9963 3.0796 4.7953 5.3471 4.6657 4.1715 3.8879 3.8046 3.2877 2.4217 2.2845 5.4625 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -1.7813 3.3194 0.9969 -5.369 -6.369 1.7014 4.3375 -1.7813 2.6149 3.4239 5.1465 -0.0212 2.7194 0.8924 6.06 -0.8302 -2.369 -3.369 6.869 -0.8302 -3.869 -3.869 -4.869 -5.369 -4.869 -4.869 -6.869 2.1133 1.6366 5.4932 4.7005 0.3255 -0.4672 2.1028 2.7842 3.336 4.4023 5.7133 6.506 7.2335 7.3706 6.5046 -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 8 8 9 16 18 18 21 22 23 24 17 20 16 17 6 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 2021.05.07 494 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 9 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 (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-propyl-propanamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-N-propylpropanamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>S</I>)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-<I>N</I>-propylpropanamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]-N-propylpropanamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino]-N-propyl-propanamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S)-2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]-N-propyl-propionamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C19H25N3O4S/c1-5-8-20-18(24)12(2)21-17(23)10-14-11-27-19(22-14)13-6-7-15(25-3)16(9-13)26-4/h6-7,9,11-12H,5,8,10H2,1-4H3,(H,20,24)(H,21,23)/t12-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UNNTZLWUVQHLLX-LBPRGKRZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.4 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 CCCNC(=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 CCCNC(=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 2021.05.07 391.15657746 27 1 1 0 0 0 0 0 1 -1