4-[[5-[[[1-(2-ethylsulfanylpyridine-3-carbonyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C24H24N6O2S — CID 56666634

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'}

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).