4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H31F3N6O3S — CID 22563125

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

4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22563125) has the molecular formula C27H31F3N6O3S and a molecular weight of 576.65 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

• Compound Name: 4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22563125
• Molecular Formula: C27H31F3N6O3S
• Molecular Weight: 576.65 g/mol
• Exact Mass: 576.21
• IUPAC Name: 4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: Cc1cc(C(=O)N2CCN(CCCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)no1
• InChI: InChI=1S/C27H31F3N6O3S/c1-18-15-22(32-39-18)23(37)34-13-11-33(12-14-34)9-5-4-6-10-35-25(40)36(24(38)26(35,2)3)20-8-7-19(17-31)21(16-20)27(28,29)30/h7-8,15-16H,4-6,9-14H2,1-3H3
• InChIKey: VNMXDFKTWGQKOD-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 96.92 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.65
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The IUPAC name of 4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22563125) is 4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

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

The canonical SMILES for 4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1cc(C(=O)N2CCN(CCCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)no1.

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

The InChIKey is VNMXDFKTWGQKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O3S/c1-18-15-22(32-39-18)23(37)34-13-11-33(12-14-34)9-5-4-6-10-35-25(40)36(24(38)26(35,2)3)20-8-7-19(17-31)21(16-20)27(28,29)30/h7-8,15-16H,4-6,9-14H2,1-3H3.

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

4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 576.65 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,4-dimethyl-3-[5-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22563125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).