4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

C25H19F4N5O2S — CID 175114607

IUPAC4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=C=O)N(c2ccc(C#N)c(C(F)(F)F)c2F)C(=S)N1c1ccc(CCCc2ncco2)nc1
InChIInChI=1S/C25H19F4N5O2S/c1-24(2)19(14-35)33(18-9-6-15(12-30)21(22(18)26)25(27,28)29)23(37)34(24)17-8-7-16(32-13-17)4-3-5-20-31-10-11-36-20/h6-11,13H,3-5H2,1-2H3
InChIKeyOCQBBKREIGCCHT-UHFFFAOYSA-N
MW529.52 g/mol
LogP5.38
Rot. Bonds6

About 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile

4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (PubChem CID 175114607) has the molecular formula C25H19F4N5O2S and a molecular weight of 529.52 g/mol. Its IUPAC name is 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
PubChem CID175114607
Molecular FormulaC25H19F4N5O2S
Molecular Weight529.52 g/mol
Exact Mass529.12
IUPAC Name4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile
SMILESCC1(C)C(=C=O)N(c2ccc(C#N)c(C(F)(F)F)c2F)C(=S)N1c1ccc(CCCc2ncco2)nc1
InChIInChI=1S/C25H19F4N5O2S/c1-24(2)19(14-35)33(18-9-6-15(12-30)21(22(18)26)25(27,28)29)23(37)34(24)17-8-7-16(32-13-17)4-3-5-20-31-10-11-36-20/h6-11,13H,3-5H2,1-2H3
InChIKeyOCQBBKREIGCCHT-UHFFFAOYSA-N
XLogP5.38
TPSA86.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.52
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile (CID 175114607) is 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is CC1(C)C(=C=O)N(c2ccc(C#N)c(C(F)(F)F)c2F)C(=S)N1c1ccc(CCCc2ncco2)nc1.
What is the InChIKey of 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
The InChIKey is OCQBBKREIGCCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N5O2S/c1-24(2)19(14-35)33(18-9-6-15(12-30)21(22(18)26)25(27,28)29)23(37)34(24)17-8-7-16(32-13-17)4-3-5-20-31-10-11-36-20/h6-11,13H,3-5H2,1-2H3.
What are the key properties of 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile?
4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile has a molecular weight of 529.52 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4-dimethyl-3-[6-[3-(1,3-oxazol-2-yl)propyl]-3-pyridinyl]-5-(oxomethylidene)-2-sulfanylideneimidazolidin-1-yl]-3-fluoro-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 175114607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).