C123H137N19O12S3 — CID 161058804
N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]furan-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide;5-(furan-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-6-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(2-phenylacetyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide (PubChem CID 161058804) has the molecular formula C123H137N19O12S3 and a molecular weight of 2169.77 g/mol. Its IUPAC name is N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]furan-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide;5-(furan-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-6-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(2-phenylacetyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide.
| Compound Name | N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]furan-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide;5-(furan-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-6-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(2-phenylacetyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide |
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| PubChem CID | 161058804 |
| Molecular Formula | C123H137N19O12S3 |
| Molecular Weight | 2169.77 g/mol |
| Exact Mass | 2167.99 |
| IUPAC Name | N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]furan-2-carboxamide;N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(furan-2-yl)thiophene-2-carboxamide;5-(furan-2-yl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)-6-(pyrrolidin-1-ylmethyl)benzimidazol-2-yl]thiophene-2-carboxamide;5-(2-phenylacetyl)-N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide |
| SMILES | C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccco5)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(-c5ccco5)s4)nc4ccc(CN5CCCC5)cc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccc(C(=O)Cc5ccccc5)s4)nc4ccccc43)C2)C1.C=CC(=O)N1CCC2(CC(n3c(NC(=O)c4ccco4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1 |
| InChI | InChI=1S/C33H39N5O3S.C31H33N5O3S.C30H28N4O3S.C29H37N5O3/c1-6-29(39)37-14-13-33(20-37)17-23(18-33)38-25-10-9-22(19-34-21(2)32(3,4)5)16-24(25)35-31(38)36-30(40)28-12-11-27(42-28)26-8-7-15-41-26;1-2-28(37)35-14-11-31(20-35)17-22(18-31)36-24-16-21(19-34-12-3-4-13-34)7-8-23(24)32-30(36)33-29(38)27-10-9-26(40-27)25-6-5-15-39-25;1-2-27(36)33-15-14-30(19-33)17-21(18-30)34-23-11-7-6-10-22(23)31-29(34)32-28(37)26-13-12-25(38-26)24(35)16-20-8-4-3-5-9-20;1-6-25(35)33-12-11-29(18-33)15-21(16-29)34-23-10-9-20(17-30-19(2)28(3,4)5)14-22(23)31-27(34)32-26(36)24-8-7-13-37-24/h6-12,15-16,21,23,34H,1,13-14,17-20H2,2-5H3,(H,35,36,40);2,5-10,15-16,22H,1,3-4,11-14,17-20H2,(H,32,33,38);2-13,21H,1,14-19H2,(H,31,32,37);6-10,13-14,19,21,30H,1,11-12,15-18H2,2-5H3,(H,31,32,36)/t21-,23?,33?;;;19-,21?,29?/m0..0/s1 |
| InChIKey | UDCRHTRSONMSFG-YCXBIAPDSA-N |
| XLogP | 23.48 |
| TPSA | 352.71 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 26 |
| Rotatable Bonds | 29 |
| Heavy Atoms | 157 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2169.77 |
| LogP ≤ 5 | 23.48 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 26 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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