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

C23H21F3N4O2S — CID 91623481

IUPAC3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCC(C)CCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C23H21F3N4O2S/c1-14(2)11-12-30-21(31)17-5-3-4-6-18(17)27-22(30)33-13-19-28-20(29-32-19)15-7-9-16(10-8-15)23(24,25)26/h3-10,14H,11-13H2,1-2H3
InChIKeyJPZTUDSLRPHLHN-UHFFFAOYSA-N
MW474.51 g/mol
LogP5.80
Rot. Bonds7

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

3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 91623481) has the molecular formula C23H21F3N4O2S and a molecular weight of 474.51 g/mol. Its IUPAC name is 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
PubChem CID91623481
Molecular FormulaC23H21F3N4O2S
Molecular Weight474.51 g/mol
Exact Mass474.13
IUPAC Name3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
SMILESCC(C)CCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccccc2c1=O
InChIInChI=1S/C23H21F3N4O2S/c1-14(2)11-12-30-21(31)17-5-3-4-6-18(17)27-22(30)33-13-19-28-20(29-32-19)15-7-9-16(10-8-15)23(24,25)26/h3-10,14H,11-13H2,1-2H3
InChIKeyJPZTUDSLRPHLHN-UHFFFAOYSA-N
XLogP5.80
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
3-(3-methoxypropyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 32757247
2-[[3-(4-tert-butylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-thiophen-2-ylethyl)quinazolin-4-one
CID 95916698
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
7-propyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386634
7-ethyl-6-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-[1,3]dioxolo[4,5-g]quinazolin-8-one
CID 46386643
3-(3-methylbutyl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 38833095
3-benzyl-2-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 91811188
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propan-2-ylquinazolin-4-one
CID 8532621

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one (CID 91623481) is 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is CC(C)CCn1c(SCc2nc(-c3ccc(C(F)(F)F)cc3)no2)nc2ccccc2c1=O.
What is the InChIKey of 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
The InChIKey is JPZTUDSLRPHLHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O2S/c1-14(2)11-12-30-21(31)17-5-3-4-6-18(17)27-22(30)33-13-19-28-20(29-32-19)15-7-9-16(10-8-15)23(24,25)26/h3-10,14H,11-13H2,1-2H3.
What are the key properties of 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one?
3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 474.51 g/mol, XLogP of 5.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbutyl)-2-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 91623481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).