About 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile
4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (PubChem CID 18334732) has the molecular formula C26H24N6O3S
and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.
Molecular Properties
| Compound Name | 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile |
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| PubChem CID | 18334732 |
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| Molecular Formula | C26H24N6O3S |
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| Molecular Weight | 500.58 g/mol |
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| Exact Mass | 500.16 |
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| IUPAC Name | 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile |
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| SMILES | CS(=O)(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCC#N)c3ccncc32)cc1 |
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| InChI | InChI=1S/C26H24N6O3S/c1-36(34,35)20-10-8-19(9-11-20)17-31-24-16-28-14-12-23(24)32(26(31)33)18-25-29-21-6-2-3-7-22(21)30(25)15-5-4-13-27/h2-3,6-12,14,16H,4-5,15,17-18H2,1H3 |
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| InChIKey | AIKMLUDEVSAQOX-UHFFFAOYSA-N |
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| XLogP | 3.35 |
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| TPSA | 115.57 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 500.58 |
| LogP ≤ 5 | 3.35 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The IUPAC name of 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile (CID 18334732) is 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile.
What is the SMILES notation for 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The canonical SMILES for 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is CS(=O)(=O)c1ccc(Cn2c(=O)n(Cc3nc4ccccc4n3CCCC#N)c3ccncc32)cc1.
What is the InChIKey of 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
The InChIKey is AIKMLUDEVSAQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-36(34,35)20-10-8-19(9-11-20)17-31-24-16-28-14-12-23(24)32(26(31)33)18-25-29-21-6-2-3-7-22(21)30(25)15-5-4-13-27/h2-3,6-12,14,16H,4-5,15,17-18H2,1H3.
What are the key properties of 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile?
4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile has a molecular weight of 500.58 g/mol, XLogP of 3.35, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[3-[(4-methylsulfonylphenyl)methyl]-2-oxoimidazo[4,5-c]pyridin-1-yl]methyl]benzimidazol-1-yl]butanenitrile is sourced from PubChem (CID 18334732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).