[(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole
C159H174Cl8N40O4S3 — CID 160570038
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC[(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole
SMILESC=C(C)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C[C@@H]1C.C=C(C)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)[C@H](C)C1.C=C1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)CCN1.C=C1NCCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C1C.C=S(C)(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C[C@@H]1C.C=S(C)(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)[C@H](C)C1.Cn1c(-c2cc(N3CC4CCC(C3)N4S(C)(=O)=O)ncc2Cl)nc2ccccc21.Cn1c(-c2cc(N3CCc4[nH]ccc4C3)ncc2Cl)nc2ccccc21
InChIInChI=1S/2C21H24ClN5.C20H22ClN5O2S.2C20H24ClN5OS.C20H18ClN5.C19H20ClN5.C18H18ClN5/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(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;1-24-18-6-4-3-5-17(18)23-20(24)15-9-19(22-10-16(15)21)25-11-13-7-8-14(12-25)26(13)29(2,27)28;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;1-14-13-25(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;1-25-18-5-3-2-4-17(18)24-20(25)14-10-19(23-11-15(14)21)26-9-7-16-13(12-26)6-8-22-16;1-12-13(2)25(9-8-21-12)18-10-14(15(20)11-22-18)19-23-16-6-4-5-7-17(16)24(19)3;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/h2*5-8,11-12,15H,1,9-10,13H2,2-4H3;3-6,9-10,13-14H,7-8,11-12H2,1-2H3;2*5-8,11-12,14H,3,9-10,13H2,1-2,4H3;2-6,8,10-11,22H,7,9,12H2,1H3;4-7,10-11,13,21H,1,8-9H2,2-3H3;3-6,9-10,20H,1,7-8,11H2,2H3/t2*15-;;2*14-,28?;;;/m01.10.../s1
InChIKeyRAKTWVNUSNTBCZ-SODXRAOUSA-N
MW3089.24 g/mol
LogP28.68
Rot. Bonds21
About [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole
[(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole (PubChem CID 160570038) has the molecular formula C159H174Cl8N40O4S3 and a molecular weight of 3089.24 g/mol. Its IUPAC name is [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole.
Molecular Properties
| Compound Name | [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole |
|---|---|
| PubChem CID | 160570038 |
| Molecular Formula | C159H174Cl8N40O4S3 |
| Molecular Weight | 3089.24 g/mol |
| Exact Mass | 3083.13 |
| IUPAC Name | [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole |
| SMILES | C=C(C)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C[C@@H]1C.C=C(C)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)[C@H](C)C1.C=C1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)CCN1.C=C1NCCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C1C.C=S(C)(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C[C@@H]1C.C=S(C)(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)[C@H](C)C1.Cn1c(-c2cc(N3CC4CCC(C3)N4S(C)(=O)=O)ncc2Cl)nc2ccccc21.Cn1c(-c2cc(N3CCc4[nH]ccc4C3)ncc2Cl)nc2ccccc21 |
| InChI | InChI=1S/2C21H24ClN5.C20H22ClN5O2S.2C20H24ClN5OS.C20H18ClN5.C19H20ClN5.C18H18ClN5/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(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;1-24-18-6-4-3-5-17(18)23-20(24)15-9-19(22-10-16(15)21)25-11-13-7-8-14(12-25)26(13)29(2,27)28;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;1-14-13-25(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;1-25-18-5-3-2-4-17(18)24-20(25)14-10-19(23-11-15(14)21)26-9-7-16-13(12-26)6-8-22-16;1-12-13(2)25(9-8-21-12)18-10-14(15(20)11-22-18)19-23-16-6-4-5-7-17(16)24(19)3;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/h2*5-8,11-12,15H,1,9-10,13H2,2-4H3;3-6,9-10,13-14H,7-8,11-12H2,1-2H3;2*5-8,11-12,14H,3,9-10,13H2,1-2,4H3;2-6,8,10-11,22H,7,9,12H2,1H3;4-7,10-11,13,21H,1,8-9H2,2-3H3;3-6,9-10,20H,1,7-8,11H2,2H3/t2*15-;;2*14-,28?;;;/m01.10.../s1 |
| InChIKey | RAKTWVNUSNTBCZ-SODXRAOUSA-N |
| XLogP | 28.68 |
| TPSA | 395.93 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 214 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3089.24 |
| LogP ≤ 5 | 28.68 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 40 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole?
The IUPAC name of [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole (CID 160570038) is [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole.
What is the SMILES notation for [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole?
The canonical SMILES for [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole is C=C(C)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C[C@@H]1C.C=C(C)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)[C@H](C)C1.C=C1CN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)CCN1.C=C1NCCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C1C.C=S(C)(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)C[C@@H]1C.C=S(C)(=O)N1CCN(c2cc(-c3nc4ccccc4n3C)c(Cl)cn2)[C@H](C)C1.Cn1c(-c2cc(N3CC4CCC(C3)N4S(C)(=O)=O)ncc2Cl)nc2ccccc21.Cn1c(-c2cc(N3CCc4[nH]ccc4C3)ncc2Cl)nc2ccccc21.
What is the InChIKey of [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole?
The InChIKey is RAKTWVNUSNTBCZ-SODXRAOUSA-N. The full InChI is InChI=1S/2C21H24ClN5.C20H22ClN5O2S.2C20H24ClN5OS.C20H18ClN5.C19H20ClN5.C18H18ClN5/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(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;1-24-18-6-4-3-5-17(18)23-20(24)15-9-19(22-10-16(15)21)25-11-13-7-8-14(12-25)26(13)29(2,27)28;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;1-14-13-25(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;1-25-18-5-3-2-4-17(18)24-20(25)14-10-19(23-11-15(14)21)26-9-7-16-13(12-26)6-8-22-16;1-12-13(2)25(9-8-21-12)18-10-14(15(20)11-22-18)19-23-16-6-4-5-7-17(16)24(19)3;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/h2*5-8,11-12,15H,1,9-10,13H2,2-4H3;3-6,9-10,13-14H,7-8,11-12H2,1-2H3;2*5-8,11-12,14H,3,9-10,13H2,1-2,4H3;2-6,8,10-11,22H,7,9,12H2,1H3;4-7,10-11,13,21H,1,8-9H2,2-3H3;3-6,9-10,20H,1,7-8,11H2,2H3/t2*15-;;2*14-,28?;;;/m01.10.../s1.
What are the key properties of [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole?
[(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole has a molecular weight of 3089.24 g/mol, XLogP of 28.68, 21 rotatable bonds, 3 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-2-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;[(3R)-4-[5-chloro-4-(1-methylbenzimidazol-2-yl)-2-pyridinyl]-3-methylpiperazin-1-yl]-methyl-methylidene-oxo-λ6-sulfane;2-[5-chloro-2-(3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(2-methyl-3-methylidenepiperazin-1-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(2R)-2-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-[(3S)-3-methyl-4-prop-1-en-2-ylpiperazin-1-yl]-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(8-methylsulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-pyridinyl]-1-methylbenzimidazole;2-[5-chloro-2-(1,4,6,7-tetrahydropyrrolo[3,2-c]pyridin-5-yl)-4-pyridinyl]-1-methylbenzimidazole is sourced from PubChem (CID 160570038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 160570038 — identifiers, structure, computed properties (public domain)
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