5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C24H17F3N4OS — CID 123971856

About 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 123971856) has the molecular formula C24H17F3N4OS and a molecular weight of 466.49 g/mol. Its IUPAC name is 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 123971856
• Molecular Formula: C24H17F3N4OS
• Molecular Weight: 466.49 g/mol
• Exact Mass: 466.11
• IUPAC Name: 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)CCCN(c3ccc(-c4ccccc4)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C24H17F3N4OS/c25-24(26,27)20-13-19(15-29-21(20)14-28)31-22(32)7-4-12-30(23(31)33)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12H2
• InChIKey: MKHFRUUPEVSCEK-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 60.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.49
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 123971856) is 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2C(=O)CCCN(c3ccc(-c4ccccc4)cc3)C2=S)cc1C(F)(F)F.

What is the InChIKey of 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is MKHFRUUPEVSCEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N4OS/c25-24(26,27)20-13-19(15-29-21(20)14-28)31-22(32)7-4-12-30(23(31)33)18-10-8-17(9-11-18)16-5-2-1-3-6-16/h1-3,5-6,8-11,13,15H,4,7,12H2.

What are the key properties of 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 466.49 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-oxo-3-(4-phenylphenyl)-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 123971856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).