55954335 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 9 10 10 11 11 11 12 12 12 12 14 14 14 15 17 17 17 19 20 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 18 19 13 16 23 26 24 27 10 16 38 11 13 39 15 18 10 13 28 29 30 31 14 32 33 15 16 34 35 20 36 37 19 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 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 4.5494 4.9116 2.866 4.5981 3.3292 2.9672 3.7891 3.1482 3.736 3.3739 3.5103 3.5549 2.7861 4.0981 3.917 4.5981 4.5981 5.0981 3.1928 3.732 5.4641 3.732 4.5981 5.4641 2 5.4641 2.6342 2.7175 4.25 4.1667 3.8879 3.8046 2.9963 3.0796 2.2721 2.3554 2.7126 2.3505 5.4625 3.7592 3.445 2.6264 3.1951 6.001 6.001 2.31 1.4631 1.69 5.1541 6.001 5.7741 -2.238 3.9852 0.5401 -5.8258 -6.8258 1.2446 4.6897 -2.238 2.9672 2.1581 5.6033 -0.478 3.8807 6.4123 -1.287 0.4356 -3.8258 -2.8258 -1.287 7.3258 -4.3258 -4.3258 -5.3258 -5.8258 -5.3258 -5.3258 -7.3258 3.3139 2.5212 1.8114 2.6041 5.2566 6.0492 -0.1313 -0.924 6.759 5.9663 1.1798 4.6249 -0.7854 7.0736 7.8922 7.578 -4.0158 -4.0158 -5.6358 -4.7889 -5.0158 -5.8628 -7.8628 -7.6358 -6.7889 8 8 8 8 8 8 8 8 8 8 8 1 1 8 8 15 17 17 21 22 23 24 18 19 15 18 19 21 22 23 25 24 25 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 480 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 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07B380040000000000000000000000000016000000030000000000000000001C000001E04100000000C0CC5DE06B28792C81408AC032572540082F8A0612A380888B53EAC980D26BAA4F51B84302A64D611AAA807B0D0120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 3-[[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 3-[[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 3-[[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 3-[[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 3-[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 3-[[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/c1-4-8-20-17(23)7-9-21-18(24)11-14-12-27-19(22-14)13-5-6-15(25-2)16(10-13)26-3/h5-6,10,12H,4,7-9,11H2,1-3H3,(H,20,23)(H,21,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PNKJPQBLPUOABY-UHFFFAOYSA-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 2021.05.07 391.15657746 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)CCNC(=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)CCNC(=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