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

IUPAC4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOCCOCC(=O)N1CCN(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
InChIInChI=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
InChIKeyVOKFVEHLXRQJJE-UHFFFAOYSA-N
MW583.68 g/mol
LogP3.27
Rot. Bonds12

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 Name4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22562591
Molecular FormulaC27H36F3N5O4S
Molecular Weight583.68 g/mol
Exact Mass583.24
IUPAC Name4-[3-[5-[4-[2-(2-methoxyethoxy)acetyl]piperazin-1-yl]pentyl]-4,4-dimethyl-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCOCCOCC(=O)N1CCN(CCCCCN2C(=S)N(c3ccc(C#N)c(C(F)(F)F)c3)C(=O)C2(C)C)CC1
InChIInChI=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
InChIKeyVOKFVEHLXRQJJE-UHFFFAOYSA-N
XLogP3.27
TPSA89.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.68
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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).