C81H95ClN18O4S4 — CID 167566311
N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)amino]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]thiophene-2-carboxamide;4-chloro-N-[(4,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-methylthiophene-2-carboxamide (PubChem CID 167566311) has the molecular formula C81H95ClN18O4S4 and a molecular weight of 1548.49 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)amino]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]thiophene-2-carboxamide;4-chloro-N-[(4,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-methylthiophene-2-carboxamide.
| Compound Name | N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)amino]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]thiophene-2-carboxamide;4-chloro-N-[(4,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-methylthiophene-2-carboxamide |
|---|---|
| PubChem CID | 167566311 |
| Molecular Formula | C81H95ClN18O4S4 |
| Molecular Weight | 1548.49 g/mol |
| Exact Mass | 1546.64 |
| IUPAC Name | N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)amino]thiophene-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[2-(1-methylpiperidin-4-yl)ethyl]-1,3-thiazole-2-carboxamide;N-[(1-aminoisoquinolin-6-yl)methyl]-4-[(1-methylpiperidin-4-yl)methylamino]thiophene-2-carboxamide;4-chloro-N-[(4,6-dimethyl-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-5-methylthiophene-2-carboxamide |
| SMILES | CN1CCC(CCc2csc(C(=O)NCc3ccc4c(N)nccc4c3)n2)CC1.CN1CCC(CNc2csc(C(=O)NCc3ccc4c(N)nccc4c3)c2)CC1.CN1CCC(Nc2csc(C(=O)NCc3ccc4c(N)nccc4c3)c2)CC1.Cc1nc2[nH]ccc2c(C)c1CNC(=O)c1cc(Cl)c(C)s1 |
| InChI | InChI=1S/2C22H27N5OS.C21H25N5OS.C16H16ClN3OS/c1-27-10-7-15(8-11-27)2-4-18-14-29-22(26-18)21(28)25-13-16-3-5-19-17(12-16)6-9-24-20(19)23;1-27-8-5-15(6-9-27)12-25-18-11-20(29-14-18)22(28)26-13-16-2-3-19-17(10-16)4-7-24-21(19)23;1-26-8-5-16(6-9-26)25-17-11-19(28-13-17)21(27)24-12-14-2-3-18-15(10-14)4-7-23-20(18)22;1-8-11-4-5-18-15(11)20-9(2)12(8)7-19-16(21)14-6-13(17)10(3)22-14/h3,5-6,9,12,14-15H,2,4,7-8,10-11,13H2,1H3,(H2,23,24)(H,25,28);2-4,7,10-11,14-15,25H,5-6,8-9,12-13H2,1H3,(H2,23,24)(H,26,28);2-4,7,10-11,13,16,25H,5-6,8-9,12H2,1H3,(H2,22,23)(H,24,27);4-6H,7H2,1-3H3,(H,18,20)(H,19,21) |
| InChIKey | FIGDQYKVWKSAHN-UHFFFAOYSA-N |
| XLogP | 14.49 |
| TPSA | 308.48 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 108 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1548.49 |
| LogP ≤ 5 | 14.49 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 21 |