About 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 56666634) has the molecular formula C24H24N6O2S
and a molecular weight of 460.56 g/mol. Its IUPAC name is 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
Molecular Properties
| Compound Name | 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
|---|
| PubChem CID | 56666634 |
|---|
| Molecular Formula | C24H24N6O2S |
|---|
| Molecular Weight | 460.56 g/mol |
|---|
| Exact Mass | 460.17 |
|---|
| IUPAC Name | 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile |
|---|
| SMILES | CCSc1ncccc1C(=O)N1CCC(NCc2cncn2Cc2ccc(C#N)cc2)C1=O |
|---|
| InChI | InChI=1S/C24H24N6O2S/c1-2-33-22-20(4-3-10-27-22)23(31)30-11-9-21(24(30)32)28-14-19-13-26-16-29(19)15-18-7-5-17(12-25)6-8-18/h3-8,10,13,16,21,28H,2,9,11,14-15H2,1H3 |
|---|
| InChIKey | BMZVUMSBUURNOU-UHFFFAOYSA-N |
|---|
| XLogP | 2.84 |
|---|
| TPSA | 103.91 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 460.56 |
| LogP ≤ 5 | 2.84 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Analyze 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 56666634) is 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is CCSc1ncccc1C(=O)N1CCC(NCc2cncn2Cc2ccc(C#N)cc2)C1=O.
What is the InChIKey of 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is BMZVUMSBUURNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N6O2S/c1-2-33-22-20(4-3-10-27-22)23(31)30-11-9-21(24(30)32)28-14-19-13-26-16-29(19)15-18-7-5-17(12-25)6-8-18/h3-8,10,13,16,21,28H,2,9,11,14-15H2,1H3.
What are the key properties of 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 460.56 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 56666634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).