C156H180Cl5N41O6S2 — CID 159780164
1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-amine;[(2R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3R)-3-methylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;1-[4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;N-methyl-4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxamide;methyl 4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 159780164) has the molecular formula C156H180Cl5N41O6S2 and a molecular weight of 2966.84 g/mol. Its IUPAC name is 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-amine;[(2R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3R)-3-methylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;1-[4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;N-methyl-4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxamide;methyl 4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.
| Compound Name | 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-amine;[(2R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3R)-3-methylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;1-[4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;N-methyl-4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxamide;methyl 4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate |
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| PubChem CID | 159780164 |
| Molecular Formula | C156H180Cl5N41O6S2 |
| Molecular Weight | 2966.84 g/mol |
| Exact Mass | 2962.29 |
| IUPAC Name | 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-(methyl-methylidene-oxo-λ6-sulfanyl)pyrrolidin-3-amine;[(2R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-[(3S)-3-methylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3R)-3-methylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3R)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;1-[4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepan-1-yl]ethanone;N-methyl-4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxamide;methyl 4-[4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate |
| SMILES | C=C(C)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C[C@H]1C.C=S(C)(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C[C@H]1C.C=S(C)(=O)NC1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C1.CC(=O)N1CCCN(c2cc(-c3nc4ccccc4n3C)ccn2)CC1.CNC(=O)N1CCCN(c2cc(-c3nc4ccccc4n3C)ccn2)CC1.COC(=O)N1CCCN(c2cc(-c3nc4ccccc4n3C)ccn2)CC1.C[C@@H]1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)CCN1.C[C@H]1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)CCN1 |
| InChI | InChI=1S/C21H24ClN5.C20H24ClN5OS.C20H24N6O.C20H23N5O2.C20H23N5O.C19H22ClN5OS.2C18H20ClN5/c1-14(2)27-10-9-26(13-15(27)3)20-11-16(17(22)12-23-20)21-24-18-7-5-6-8-19(18)25(21)4;1-14-13-25(9-10-26(14)28(3,4)27)19-11-15(16(21)12-22-19)20-23-17-7-5-6-8-18(17)24(20)2;1-21-20(27)26-11-5-10-25(12-13-26)18-14-15(8-9-22-18)19-23-16-6-3-4-7-17(16)24(19)2;1-23-17-7-4-3-6-16(17)22-19(23)15-8-9-21-18(14-15)24-10-5-11-25(13-12-24)20(26)27-2;1-15(26)24-10-5-11-25(13-12-24)19-14-16(8-9-21-19)20-22-17-6-3-4-7-18(17)23(20)2;1-24-17-7-5-4-6-16(17)22-19(24)14-10-18(21-11-15(14)20)25-9-8-13(12-25)23-27(2,3)26;2*1-12-11-24(8-7-20-12)17-9-13(14(19)10-21-17)18-22-15-5-3-4-6-16(15)23(18)2/h5-8,11-12,15H,1,9-10,13H2,2-4H3;5-8,11-12,14H,3,9-10,13H2,1-2,4H3;3-4,6-9,14H,5,10-13H2,1-2H3,(H,21,27);3-4,6-9,14H,5,10-13H2,1-2H3;3-4,6-9,14H,5,10-13H2,1-2H3;4-7,10-11,13H,2,8-9,12H2,1,3H3,(H,23,26);2*3-6,9-10,12,20H,7-8,11H2,1-2H3/t15-;14-,28?;;;;;2*12-/m11....10/s1 |
| InChIKey | NHGGZGFWIQHPBS-GPYUDYQGSA-N |
| XLogP | 24.38 |
| TPSA | 430.50 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 41 |
| Rotatable Bonds | 20 |
| Heavy Atoms | 210 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2966.84 |
| LogP ≤ 5 | 24.38 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 41 |
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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