25163156 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 58 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 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 5 -1 10 1 1 1 2 3 4 4 5 6 7 7 7 8 8 8 9 9 10 11 11 11 11 12 12 13 13 13 16 16 16 17 17 18 18 18 20 20 21 21 22 22 23 23 24 24 25 25 26 27 28 28 29 29 29 30 30 31 31 32 32 33 33 19 26 14 15 20 29 10 10 12 14 16 15 18 19 19 25 34 12 13 15 35 36 37 14 38 39 17 40 41 21 22 20 42 43 44 45 23 46 24 47 27 48 27 49 26 28 50 51 30 31 52 53 54 32 55 33 56 34 57 34 58 1 1 2 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 11 12 13 15 35 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 58 2.366 4.6349 2.5526 6.3496 2 3.732 5.4439 3.9538 3.675 2.866 4.1349 5.1349 3.8258 4.6349 3.5471 6.3949 6.6028 4.9483 3.366 5.3551 5.8597 7.5539 6.0676 7.7618 2.866 2.057 7.0187 2.866 6.7563 3.732 2 3.732 2 2.866 3.5225 5.07 5.7413 3.5158 3.2594 6.4812 7.0146 5.5499 4.9051 4.7535 5.3983 5.27 8.0146 5.6069 8.3515 1.4674 7.1476 6.1899 7.0085 7.3227 4.269 1.4631 4.269 1.4631 -0.3436 4.7268 1.4835 -0.6572 -6.3825 -6.3825 3.139 0.4654 -1.2947 -5.8825 2.188 2.188 3.139 3.7268 1.3789 3.448 4.4262 0.3609 -0.3436 -0.5527 5.0953 4.7352 6.0734 5.7133 -1.8825 -1.2947 6.3825 -2.8825 -1.5708 -3.3825 -3.3825 -4.3825 -4.3825 -4.8825 2.2849 1.5714 2.059 3.6759 2.8868 2.8341 3.4264 0.5109 0.9794 -0.7027 -1.1712 4.9037 4.3203 6.4883 5.9049 -1.4863 6.9889 -1.8229 -2.1372 -1.3186 -3.0725 -3.0725 -4.6925 -4.6925 8 8 8 8 3 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 9 9 11 17 17 21 22 23 24 25 28 28 30 31 32 33 19 26 19 25 15 21 22 23 24 27 27 26 30 31 32 33 34 34 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 721 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 0 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 00000371E07BB800400000000000000000000000000162C0000030600000000000000001D000001E04040000000D08E5DE06B3D193185408AD032572770082F0A9610A3829883538649A8A20BAA0D99185200868870298C8271580800E08000000000000001000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)thiazol-2-yl]-5-oxo-pyrrolidine-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-2-thiazolyl]-5-oxo-1-(phenylmethyl)-3-pyrrolidinecarboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-<I>N</I>-(2-methoxyethyl)-<I>N</I>-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-5-oxopyrrolidine-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]-5-oxidanylidene-1-(phenylmethyl)pyrrolidine-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-benzyl-5-keto-N-(2-methoxyethyl)-N-[4-(4-nitrophenyl)thiazol-2-yl]pyrrolidine-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C24H24N4O5S/c1-33-12-11-27(24-25-21(16-34-24)18-7-9-20(10-8-18)28(31)32)23(30)19-13-22(29)26(15-19)14-17-5-3-2-4-6-17/h2-10,16,19H,11-15H2,1H3 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KHOYTVSHNYAHFK-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.7 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.14674105 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C24H24N4O5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN(C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3CC(=O)N(C3)CC4=CC=CC=C4 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COCCN(C1=NC(=CS1)C2=CC=C(C=C2)[N+](=O)[O-])C(=O)C3CC(=O)N(C3)CC4=CC=CC=C4 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 137 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 480.14674105 34 1 0 1 0 0 0 0 1 -1