About 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole
1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole (PubChem CID 171566175) has the molecular formula C38H49N5O3S
and a molecular weight of 655.91 g/mol. Its IUPAC name is 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole.
Molecular Properties
| Compound Name | 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole |
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| PubChem CID | 171566175 |
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| Molecular Formula | C38H49N5O3S |
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| Molecular Weight | 655.91 g/mol |
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| Exact Mass | 655.36 |
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| IUPAC Name | 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole |
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| SMILES | CC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5CCOCC5)CC4)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1 |
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| InChI | InChI=1S/C38H49N5O3S/c1-27(2)41-19-21-43(22-20-41)32-9-5-28(6-10-32)31-25-35(29-13-17-42(18-14-29)33-15-23-46-24-16-33)37-36(26-31)40(3)38(39-37)30-7-11-34(12-8-30)47(4,44)45/h5-12,25-27,29,33H,13-24H2,1-4H3 |
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| InChIKey | PDZNFCBPAAUDNX-UHFFFAOYSA-N |
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| XLogP | 6.20 |
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| TPSA | 70.91 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 47 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 655.91 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
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Frequently Asked Questions
What is the IUPAC name of 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The IUPAC name of 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole (CID 171566175) is 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole.
What is the SMILES notation for 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The canonical SMILES for 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole is CC(C)N1CCN(c2ccc(-c3cc(C4CCN(C5CCOCC5)CC4)c4nc(-c5ccc(S(C)(=O)=O)cc5)n(C)c4c3)cc2)CC1.
What is the InChIKey of 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
The InChIKey is PDZNFCBPAAUDNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N5O3S/c1-27(2)41-19-21-43(22-20-41)32-9-5-28(6-10-32)31-25-35(29-13-17-42(18-14-29)33-15-23-46-24-16-33)37-36(26-31)40(3)38(39-37)30-7-11-34(12-8-30)47(4,44)45/h5-12,25-27,29,33H,13-24H2,1-4H3.
What are the key properties of 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole?
1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole has a molecular weight of 655.91 g/mol, XLogP of 6.20, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-(4-methylsulfonylphenyl)-4-[1-(oxan-4-yl)piperidin-4-yl]-6-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzimidazole is sourced from PubChem (CID 171566175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).