C83H74Cl4N20O9S4 — CID 159784134
3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]thiophene-2-carboxamide (PubChem CID 159784134) has the molecular formula C83H74Cl4N20O9S4 and a molecular weight of 1765.72 g/mol. Its IUPAC name is 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]thiophene-2-carboxamide.
| Compound Name | 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]thiophene-2-carboxamide |
|---|---|
| PubChem CID | 159784134 |
| Molecular Formula | C83H74Cl4N20O9S4 |
| Molecular Weight | 1765.72 g/mol |
| Exact Mass | 1762.36 |
| IUPAC Name | 3-[[4-(azepane-1-carboximidoyl)benzoyl]amino]-N-(5-chloro-2-pyridinyl)thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(N'-methylcarbamimidoyl)benzoyl]amino]thiophene-2-carboxamide;N-(5-chloro-2-pyridinyl)-3-[[4-(1-methyl-5,6-dihydro-4H-pyrimidin-2-yl)benzoyl]amino]thiophene-2-carboxamide |
| SMILES | C/N=C(\N)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1.CN1CCCN=C1c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1.NC(=NO)c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1.[H]/N=C(\c1ccc(C(=O)Nc2ccsc2C(=O)Nc2ccc(Cl)cn2)cc1)N1CCCCCC1 |
| InChI | InChI=1S/C24H24ClN5O2S.C22H20ClN5O2S.C19H16ClN5O2S.C18H14ClN5O3S/c25-18-9-10-20(27-15-18)29-24(32)21-19(11-14-33-21)28-23(31)17-7-5-16(6-8-17)22(26)30-12-3-1-2-4-13-30;1-28-11-2-10-24-20(28)14-3-5-15(6-4-14)21(29)26-17-9-12-31-19(17)22(30)27-18-8-7-16(23)13-25-18;1-22-17(21)11-2-4-12(5-3-11)18(26)24-14-8-9-28-16(14)19(27)25-15-7-6-13(20)10-23-15;19-12-5-6-14(21-9-12)23-18(26)15-13(7-8-28-15)22-17(25)11-3-1-10(2-4-11)16(20)24-27/h5-11,14-15,26H,1-4,12-13H2,(H,28,31)(H,27,29,32);3-9,12-13H,2,10-11H2,1H3,(H,26,29)(H,25,27,30);2-10H,1H3,(H2,21,22)(H,24,26)(H,23,25,27);1-9,27H,(H2,20,24)(H,22,25)(H,21,23,26)/b26-22+;;; |
| InChIKey | NHSVYWZKKRHEJN-POCULFRZSA-N |
| XLogP | 16.92 |
| TPSA | 424.04 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 120 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1765.72 |
| LogP ≤ 5 | 16.92 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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