4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile

C27H36F3N5O4S — CID 22562591

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

4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562591) has the molecular formula C27H36F3N5O4S and a molecular weight of 583.68 g/mol. Its IUPAC name is 4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-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-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• PubChem CID: 22562591
• Molecular Formula: C27H36F3N5O4S
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.24
• IUPAC Name: 4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
• SMILES: COCCOCC(=O)N1CCN(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
• InChI: InChI=1S/C27H36F3N5O4S/c1-26(2)24(37)35(21-8-7-20(18-31)22(17-21)27(28,29)30)25(40)34(26)10-6-4-5-9-32-11-13-33(14-12-32)23(36)19-39-16-15-38-3/h7-8,17H,4-6,9-16,19H2,1-3H3
• InChIKey: VOKFVEHLXRQJJE-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 89.35 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	3.27
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-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-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-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562591) is 4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-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-methoxyethoxy)acetyl]piperazin-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-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is COCCOCC(=O)N1CCN(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-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?

The InChIKey is VOKFVEHLXRQJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F3N5O4S/c1-26(2)24(37)35(21-8-7-20(18-31)22(17-21)27(28,29)30)25(40)34(26)10-6-4-5-9-32-11-13-33(14-12-32)23(36)19-39-16-15-38-3/h7-8,17H,4-6,9-16,19H2,1-3H3.

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

4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 583.68 g/mol, XLogP of 3.27, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).