C143H162Cl7N35O8S2 — CID 159236021
1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine;8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;[(3S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone;1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]propan-1-one;2-[5-chloro-2-[(2S)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole (PubChem CID 159236021) has the molecular formula C143H162Cl7N35O8S2 and a molecular weight of 2811.41 g/mol. Its IUPAC name is 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine;8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;[(3S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone;1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]propan-1-one;2-[5-chloro-2-[(2S)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole.
| Compound Name | 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine;8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;[(3S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone;1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]propan-1-one;2-[5-chloro-2-[(2S)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole |
|---|---|
| PubChem CID | 159236021 |
| Molecular Formula | C143H162Cl7N35O8S2 |
| Molecular Weight | 2811.41 g/mol |
| Exact Mass | 2806.06 |
| IUPAC Name | 1-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-N-[dihydroxy(propyl)-λ4-sulfanyl]azetidin-3-amine;8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;8-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methyl-2-methylidene-1-oxa-3,8-diazaspiro[4.5]decane;[(3S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]-2-methoxyethanone;1-[4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]piperazin-1-yl]propan-1-one;2-[5-chloro-2-[(2S)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole |
| SMILES | C=C(C)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)[C@@H](C)C1.C=C1NCC2(CCN(c3cc(-c4nc5ccccc5n4C)c(Cl)cn3)CC2)O1.C=C1OC2(CCN(c3cc(-c4nc5ccccc5n4C)c(Cl)cn3)CC2)CN1C.C=S(C)(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)[C@@H](C)C1.CCC(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)CC1.CCCS(O)(O)NC1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C1.COCC(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)CC1 |
| InChI | InChI=1S/C22H24ClN5O.C21H22ClN5O.C21H24ClN5.C20H22ClN5O2.C20H24ClN5OS.C20H22ClN5O.C19H24ClN5O2S/c1-15-26(2)14-22(29-15)8-10-28(11-9-22)20-12-16(17(23)13-24-20)21-25-18-6-4-5-7-19(18)27(21)3;1-14-24-13-21(28-14)7-9-27(10-8-21)19-11-15(16(22)12-23-19)20-25-17-5-3-4-6-18(17)26(20)2;1-14(2)26-9-10-27(15(3)13-26)20-11-16(17(22)12-23-20)21-24-18-7-5-6-8-19(18)25(21)4;1-24-17-6-4-3-5-16(17)23-20(24)14-11-18(22-12-15(14)21)25-7-9-26(10-8-25)19(27)13-28-2;1-14-13-25(28(3,4)27)9-10-26(14)19-11-15(16(21)12-22-19)20-23-17-7-5-6-8-18(17)24(20)2;1-3-19(27)26-10-8-25(9-11-26)18-12-14(15(21)13-22-18)20-23-16-6-4-5-7-17(16)24(20)2;1-3-8-28(26,27)23-13-11-25(12-13)18-9-14(15(20)10-21-18)19-22-16-6-4-5-7-17(16)24(19)2/h4-7,12-13H,1,8-11,14H2,2-3H3;3-6,11-12,24H,1,7-10,13H2,2H3;5-8,11-12,15H,1,9-10,13H2,2-4H3;3-6,11-12H,7-10,13H2,1-2H3;5-8,11-12,14H,3,9-10,13H2,1-2,4H3;4-7,12-13H,3,8-11H2,1-2H3;4-7,9-10,13,23,26-27H,3,8,11-12H2,1-2H3/t;;15-;;14-,28?;;/m..0.0../s1 |
| InChIKey | KTMBSKPAQNMJMO-XBFTYEALSA-N |
| XLogP | 25.25 |
| TPSA | 397.27 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 23 |
| Heavy Atoms | 195 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2811.41 |
| LogP ≤ 5 | 25.25 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
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