3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one

C24H14F4N4O2S — CID 122243114

IUPAC3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H14F4N4O2S/c25-16-8-10-17(11-9-16)32-22(33)18-6-1-2-7-19(18)29-23(32)35-13-20-30-21(31-34-20)14-4-3-5-15(12-14)24(26,27)28/h1-12H,13H2
InChIKeyGLDQIBJMVATGBU-UHFFFAOYSA-N
MW498.46 g/mol
LogP5.89
Rot. Bonds5

About 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one

3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 122243114) has the molecular formula C24H14F4N4O2S and a molecular weight of 498.46 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
PubChem CID122243114
Molecular FormulaC24H14F4N4O2S
Molecular Weight498.46 g/mol
Exact Mass498.08
IUPAC Name3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESO=c1c2ccccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccc(F)cc1
InChIInChI=1S/C24H14F4N4O2S/c25-16-8-10-17(11-9-16)32-22(33)18-6-1-2-7-19(18)29-23(32)35-13-20-30-21(31-34-20)14-4-3-5-15(12-14)24(26,27)28/h1-12H,13H2
InChIKeyGLDQIBJMVATGBU-UHFFFAOYSA-N
XLogP5.89
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.46
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
3-(4-methoxyphenyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 37283773
2-[[3-(2,3-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 27445068
2-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-methylphenyl)quinazolin-4-one
CID 42585691
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-methyl-3-phenyl-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 95921033
3-(4-fluorophenyl)-2-[3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propylsulfanyl]quinazolin-4-one
CID 112809502
2-[(3,5-difluorophenyl)methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 51365622
5-(3H-[1,2,4]triazolo[4,3-a]benzimidazol-1-ylsulfanylmethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 18283585
3-(3-fluoro-4-methylphenyl)-2-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 24522638
2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(1H-1,2,4-triazol-5-yl)quinazolin-4-one
CID 9474123
3-benzyl-2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811190
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (CID 122243114) is 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2nc(-c3cccc(C(F)(F)F)c3)no2)n1-c1ccc(F)cc1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is GLDQIBJMVATGBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14F4N4O2S/c25-16-8-10-17(11-9-16)32-22(33)18-6-1-2-7-19(18)29-23(32)35-13-20-30-21(31-34-20)14-4-3-5-15(12-14)24(26,27)28/h1-12H,13H2.
What are the key properties of 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 498.46 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 122243114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).