4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C28H32F3N5O3S — CID 22562638

About 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562638) has the molecular formula C28H32F3N5O3S and a molecular weight of 575.66 g/mol. Its IUPAC name is 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562638
• Molecular Formula: C28H32F3N5O3S
• Molecular Weight: 575.66 g/mol
• Exact Mass: 575.22
• IUPAC Name: 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCN1CCCN(C(=O)c2ccco2)CC1
• InChI: InChI=1S/C28H32F3N5O3S/c1-27(2)25(38)36(21-10-9-20(19-32)22(18-21)28(29,30)31)26(40)35(27)14-5-3-4-11-33-12-7-13-34(16-15-33)24(37)23-8-6-17-39-23/h6,8-10,17-18H,3-5,7,11-16H2,1-2H3
• InChIKey: DSLOAUOYPXNZOA-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 84.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.66
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562638) is 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC1(C)C(=O)N(c2ccc(C#N)c(C(F)(F)F)c2)C(=S)N1CCCCCN1CCCN(C(=O)c2ccco2)CC1.

What is the InChIKey of 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is DSLOAUOYPXNZOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O3S/c1-27(2)25(38)36(21-10-9-20(19-32)22(18-21)28(29,30)31)26(40)35(27)14-5-3-4-11-33-12-7-13-34(16-15-33)24(37)23-8-6-17-39-23/h6,8-10,17-18H,3-5,7,11-16H2,1-2H3.

What are the key properties of 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 575.66 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-(furan-2-carbonyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).