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

C28H38F3N5O2S — CID 22562492

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

4-[3-[5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562492) has the molecular formula C28H38F3N5O2S and a molecular weight of 565.71 g/mol. Its IUPAC name is 4-[3-[5-[4-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562492
• Molecular Formula: C28H38F3N5O2S
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.27
• IUPAC Name: 4-[3-[5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(C)(C)C(=O)N1CCCN(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
• InChI: InChI=1S/C28H38F3N5O2S/c1-26(2,3)23(37)34-14-9-13-33(16-17-34)12-7-6-8-15-35-25(39)36(24(38)27(35,4)5)21-11-10-20(19-32)22(18-21)28(29,30)31/h10-11,18H,6-9,12-17H2,1-5H3
• InChIKey: LMFVDXNGIVWTSV-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 70.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562492) is 4-[3-[5-[4-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-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-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(C)(C)C(=O)N1CCCN(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1.

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

The InChIKey is LMFVDXNGIVWTSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F3N5O2S/c1-26(2,3)23(37)34-14-9-13-33(16-17-34)12-7-6-8-15-35-25(39)36(24(38)27(35,4)5)21-11-10-20(19-32)22(18-21)28(29,30)31/h10-11,18H,6-9,12-17H2,1-5H3.

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

4-[3-[5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 565.71 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).