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

C26H32F3N7O3S2 — CID 22562928

IUPAC4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2CCN(CCCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)c1
InChIInChI=1S/C26H32F3N7O3S2/c1-25(2)23(37)36(20-8-7-19(16-30)21(15-20)26(27,28)29)24(40)35(25)10-6-4-5-9-33-11-13-34(14-12-33)41(38,39)22-17-32(3)18-31-22/h7-8,15,17-18H,4-6,9-14H2,1-3H3
InChIKeyXHUBDXHQEBIAAO-UHFFFAOYSA-N
MW611.72 g/mol
LogP3.20
Rot. Bonds9

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

4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 22562928) has the molecular formula C26H32F3N7O3S2 and a molecular weight of 611.72 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID22562928
Molecular FormulaC26H32F3N7O3S2
Molecular Weight611.72 g/mol
Exact Mass611.20
IUPAC Name4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCn1cnc(S(=O)(=O)N2CCN(CCCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)c1
InChIInChI=1S/C26H32F3N7O3S2/c1-25(2)23(37)36(20-8-7-19(16-30)21(15-20)26(27,28)29)24(40)35(25)10-6-4-5-9-33-11-13-34(14-12-33)41(38,39)22-17-32(3)18-31-22/h7-8,15,17-18H,4-6,9-14H2,1-3H3
InChIKeyXHUBDXHQEBIAAO-UHFFFAOYSA-N
XLogP3.20
TPSA105.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 22562928) is 4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-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-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is Cn1cnc(S(=O)(=O)N2CCN(CCCCCN3C(=S)N(c4ccc(C#N)c(C(F)(F)F)c4)C(=O)C3(C)C)CC2)c1.
What is the InChIKey of 4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is XHUBDXHQEBIAAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N7O3S2/c1-25(2)23(37)36(20-8-7-19(16-30)21(15-20)26(27,28)29)24(40)35(25)10-6-4-5-9-33-11-13-34(14-12-33)41(38,39)22-17-32(3)18-31-22/h7-8,15,17-18H,4-6,9-14H2,1-3H3.
What are the key properties of 4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 611.72 g/mol, XLogP of 3.20, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-3-[5-[4-(1-methylimidazol-4-yl)sulfonylpiperazin-1-yl]pentyl]-5-oxo-2-sulfanylideneimidazolidin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 22562928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).