56544419 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 55 56 57 16 8 8 8 8 8 7 7 7 7 6 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 2 3 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 16 17 17 18 18 18 19 20 20 20 21 22 23 24 24 25 25 26 26 27 28 29 30 30 30 31 31 31 22 23 15 16 19 27 30 28 31 11 14 16 15 18 41 17 19 42 21 22 12 15 32 13 33 34 14 35 36 37 38 17 39 40 43 44 45 20 21 46 47 23 24 48 25 26 27 49 29 50 28 29 51 52 53 54 55 56 57 1 1 2 2 2 1 1 1 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 1 1 2 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 11 7 12 15 32 3 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 55 56 57 6.7479 2.8135 3.4945 6.2524 4.2069 5.9389 4.8958 2.9945 4.6701 5.1299 4.3958 5.0649 5.9785 5.8739 3.4013 4.489 5.0768 2 5.2579 4.8511 5.4389 5.9389 6.4389 5.9389 5.0729 6.805 5.0729 5.9389 6.805 3.3408 6.805 4.0581 5.3749 4.5633 6.5849 6.17 5.9387 6.4939 5.5908 5.5075 3.359 4.0535 2.0648 1.3834 1.9352 4.3371 4.4204 6.8034 4.536 7.3419 7.3419 3.6508 2.8039 3.0308 6.495 7.3419 7.115 -1.7083 4.572 3.3924 1.0698 -5.2961 -6.2961 4.4104 6.2945 1.7743 -1.7083 5.2764 6.0196 5.6128 4.6183 5.381 3.4969 2.6879 6.399 0.9653 0.0517 -0.7573 -2.2961 -0.7573 -3.2961 -3.7961 -3.7961 -4.7961 -5.2961 -4.7961 -4.7961 -6.7961 4.7565 6.5565 6.384 5.484 6.2025 4.0017 4.6183 2.3412 3.1338 6.7961 1.7095 7.0156 6.4638 5.7824 0.3984 -0.3942 -0.2557 -3.4861 -3.4861 -5.1061 -4.2592 -4.4861 -5.333 -7.333 -7.1061 -6.2592 8 8 8 8 3 8 8 8 8 8 8 8 1 1 10 10 11 21 24 24 25 26 27 28 22 23 21 22 15 23 25 26 27 29 28 29 0 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 651 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 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 00000371E07BB800400000000000000000000000000162C0000030000000000000000001C000001E04100000000C2CC5DE06B28793C81408AC032572540082F8A0612A380888B5BEAC980D66BAA4F53B94302A64D611AAA807B8D1120E20000100000040004000020000008000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]acetyl]-N-methyl-pyrrolidine-2-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-1-oxoethyl]-N-methyl-2-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]-<I>N</I>-methylpyrrolidine-2-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino]ethanoyl]-N-methyl-pyrrolidine-2-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]acetyl]-N-methyl-pyrrolidine-2-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C21H26N4O5S/c1-22-20(28)15-5-4-8-25(15)19(27)11-23-18(26)10-14-12-31-21(24-14)13-6-7-16(29-2)17(9-13)30-3/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H,22,28)(H,23,26) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UVHYRVPJWKWLAC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.16239112 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C21H26N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1CCCN1C(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CNC(=O)C1CCCN1C(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 138 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 446.16239112 31 1 0 1 0 0 0 0 1 -1