C133H114ClN25O10 — CID 161005892
2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclopentanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide (PubChem CID 161005892) has the molecular formula C133H114ClN25O10 and a molecular weight of 2257.99 g/mol. Its IUPAC name is 2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclopentanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide.
| Compound Name | 2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclopentanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide |
|---|---|
| PubChem CID | 161005892 |
| Molecular Formula | C133H114ClN25O10 |
| Molecular Weight | 2257.99 g/mol |
| Exact Mass | 2255.89 |
| IUPAC Name | 2-[4-(adamantane-1-carbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-(4-benzamidophenyl)-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-[(4-chlorobenzoyl)amino]phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclohexanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide;2-[4-(cyclopentanecarbonylamino)phenyl]-N-pyridin-2-yl-3H-benzimidazole-5-carboxamide |
| SMILES | O=C(Nc1ccc(-c2nc3ccc(C(=O)Nc4ccccn4)cc3[nH]2)cc1)c1ccc(Cl)cc1.O=C(Nc1ccc(-c2nc3ccc(C(=O)Nc4ccccn4)cc3[nH]2)cc1)c1ccccc1.O=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3)[nH]c2c1.O=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C4CCCC4)cc3)[nH]c2c1.O=C(Nc1ccccn1)c1ccc2nc(-c3ccc(NC(=O)C4CCCCC4)cc3)[nH]c2c1 |
| InChI | InChI=1S/C30H29N5O2.C26H18ClN5O2.C26H25N5O2.C26H19N5O2.C25H23N5O2/c36-28(35-26-3-1-2-10-31-26)22-6-9-24-25(14-22)34-27(33-24)21-4-7-23(8-5-21)32-29(37)30-15-18-11-19(16-30)13-20(12-18)17-30;27-19-9-4-17(5-10-19)25(33)29-20-11-6-16(7-12-20)24-30-21-13-8-18(15-22(21)31-24)26(34)32-23-3-1-2-14-28-23;2*32-25(18-6-2-1-3-7-18)28-20-12-9-17(10-13-20)24-29-21-14-11-19(16-22(21)30-24)26(33)31-23-8-4-5-15-27-23;31-24(17-5-1-2-6-17)27-19-11-8-16(9-12-19)23-28-20-13-10-18(15-21(20)29-23)25(32)30-22-7-3-4-14-26-22/h1-10,14,18-20H,11-13,15-17H2,(H,32,37)(H,33,34)(H,31,35,36);1-15H,(H,29,33)(H,30,31)(H,28,32,34);4-5,8-16,18H,1-3,6-7H2,(H,28,32)(H,29,30)(H,27,31,33);1-16H,(H,28,32)(H,29,30)(H,27,31,33);3-4,7-15,17H,1-2,5-6H2,(H,27,31)(H,28,29)(H,26,30,32) |
| InChIKey | TWMLYNDFVBXFBI-UHFFFAOYSA-N |
| XLogP | 27.35 |
| TPSA | 498.85 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 20 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 169 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2257.99 |
| LogP ≤ 5 | 27.35 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 20 |