4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C25H32F3N5O2S — CID 22562536

About 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562536) has the molecular formula C25H32F3N5O2S and a molecular weight of 523.63 g/mol. Its IUPAC name is 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562536
• Molecular Formula: C25H32F3N5O2S
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.22
• IUPAC Name: 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: CC(=O)N1CC(C)N(CCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1C
• InChI: InChI=1S/C25H32F3N5O2S/c1-16-15-31(18(3)34)17(2)14-30(16)10-6-7-11-32-23(36)33(22(35)24(32,4)5)20-9-8-19(13-29)21(12-20)25(26,27)28/h8-9,12,16-17H,6-7,10-11,14-15H2,1-5H3
• InChIKey: CRLZKUIGKUIHDC-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 70.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	4.01
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-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562536) is 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

What is the SMILES notation for 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The canonical SMILES for 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is CC(=O)N1CC(C)N(CCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1C.

What is the InChIKey of 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is CRLZKUIGKUIHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F3N5O2S/c1-16-15-31(18(3)34)17(2)14-30(16)10-6-7-11-32-23(36)33(22(35)24(32,4)5)20-9-8-19(13-29)21(12-20)25(26,27)28/h8-9,12,16-17H,6-7,10-11,14-15H2,1-5H3.

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

4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 523.63 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-(4-acetyl-2,5-dimethylpiperazin-1-yl)butyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).