C109H110N22O11S7 — CID 160759145
benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;methane;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide (PubChem CID 160759145) has the molecular formula C109H110N22O11S7 and a molecular weight of 2128.69 g/mol. Its IUPAC name is benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;methane;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide.
| Compound Name | benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;methane;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide |
|---|---|
| PubChem CID | 160759145 |
| Molecular Formula | C109H110N22O11S7 |
| Molecular Weight | 2128.69 g/mol |
| Exact Mass | 2126.68 |
| IUPAC Name | benzyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[[4-(dimethylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide;methane;methyl N-[4-[(4-carbamoyl-1H-benzimidazol-2-yl)methylsulfanyl]phenyl]carbamate;2-[(4-methylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[(4-methylsulfanylphenyl)sulfanylmethyl]-1H-benzimidazole-4-carboxamide;2-[[4-(propanoylamino)phenyl]sulfanylmethyl]-1H-benzimidazole-4-carboxamide |
| SMILES | C.C.CCC(=O)Nc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.CN(C)c1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.COC(=O)Nc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.CSc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.Cc1ccc(SCc2nc3c(C(N)=O)cccc3[nH]2)cc1.NC(=O)c1cccc2[nH]c(CSc3ccc(NC(=O)OCc4ccccc4)cc3)nc12 |
| InChI | InChI=1S/C23H20N4O3S.C18H18N4O2S.C17H16N4O3S.C17H18N4OS.C16H15N3OS2.C16H15N3OS.2CH4/c24-22(28)18-7-4-8-19-21(18)27-20(26-19)14-31-17-11-9-16(10-12-17)25-23(29)30-13-15-5-2-1-3-6-15;1-2-16(23)20-11-6-8-12(9-7-11)25-10-15-21-14-5-3-4-13(18(19)24)17(14)22-15;1-24-17(23)19-10-5-7-11(8-6-10)25-9-14-20-13-4-2-3-12(16(18)22)15(13)21-14;1-21(2)11-6-8-12(9-7-11)23-10-15-19-14-5-3-4-13(17(18)22)16(14)20-15;1-21-10-5-7-11(8-6-10)22-9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;1-10-5-7-11(8-6-10)21-9-14-18-13-4-2-3-12(16(17)20)15(13)19-14;;/h1-12H,13-14H2,(H2,24,28)(H,25,29)(H,26,27);3-9H,2,10H2,1H3,(H2,19,24)(H,20,23)(H,21,22);2-8H,9H2,1H3,(H2,18,22)(H,19,23)(H,20,21);3-9H,10H2,1-2H3,(H2,18,22)(H,19,20);2-8H,9H2,1H3,(H2,17,20)(H,18,19);2-8H,9H2,1H3,(H2,17,20)(H,18,19);2*1H4 |
| InChIKey | RXVBUNHFNCWDFH-UHFFFAOYSA-N |
| XLogP | 22.37 |
| TPSA | 539.62 Ų |
| H-Bond Donors | 15 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 32 |
| Heavy Atoms | 149 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2128.69 |
| LogP ≤ 5 | 22.37 |
| H-Bond Donors ≤ 5 | 15 |
| H-Bond Acceptors ≤ 10 | 25 |