About 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56663187) has the molecular formula C23H22N6O2S
and a molecular weight of 446.54 g/mol. Its IUPAC name is 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| PubChem CID | 56663187 |
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| Molecular Formula | C23H22N6O2S |
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| Molecular Weight | 446.54 g/mol |
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| Exact Mass | 446.15 |
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| IUPAC Name | 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
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| SMILES | CSc1ncccc1C(=O)N1CCC(NCc2cncn2Cc2ccc(C#N)cc2)C1=O |
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| InChI | InChI=1S/C23H22N6O2S/c1-32-21-19(3-2-9-26-21)22(30)29-10-8-20(23(29)31)27-13-18-12-25-15-28(18)14-17-6-4-16(11-24)5-7-17/h2-7,9,12,15,20,27H,8,10,13-14H2,1H3 |
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| InChIKey | HPUWDQDUZQWGIJ-UHFFFAOYSA-N |
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| XLogP | 2.45 |
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| TPSA | 103.91 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 446.54 |
| LogP ≤ 5 | 2.45 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56663187) is 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is CSc1ncccc1C(=O)N1CCC(NCc2cncn2Cc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is HPUWDQDUZQWGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O2S/c1-32-21-19(3-2-9-26-21)22(30)29-10-8-20(23(29)31)27-13-18-12-25-15-28(18)14-17-6-4-16(11-24)5-7-17/h2-7,9,12,15,20,27H,8,10,13-14H2,1H3.
What are the key properties of 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 446.54 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[1-(2-methylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56663187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).