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

C18H12F4N4OS — CID 123545531

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

5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 123545531) has the molecular formula C18H12F4N4OS and a molecular weight of 408.38 g/mol. Its IUPAC name is 5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 123545531
• Molecular Formula: C18H12F4N4OS
• Molecular Weight: 408.38 g/mol
• Exact Mass: 408.07
• IUPAC Name: 5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2C(=O)CCCN(c3ccc(F)cc3)C2=S)cc1C(F)(F)F
• InChI: InChI=1S/C18H12F4N4OS/c19-11-3-5-12(6-4-11)25-7-1-2-16(27)26(17(25)28)13-8-14(18(20,21)22)15(9-23)24-10-13/h3-6,8,10H,1-2,7H2
• InChIKey: SKLCRHQVTBMGDV-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 60.23 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.38
LogP ≤ 5	4.03
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-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 123545531) is 5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

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

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

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

The InChIKey is SKLCRHQVTBMGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N4OS/c19-11-3-5-12(6-4-11)25-7-1-2-16(27)26(17(25)28)13-8-14(18(20,21)22)15(9-23)24-10-13/h3-6,8,10H,1-2,7H2.

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

5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 408.38 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(4-fluorophenyl)-7-oxo-2-sulfanylidene-1,3-diazepan-1-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 123545531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).