2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one

C20H15F3N4O2S — CID 131703471

IUPAC2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2nc(-c3ccc(F)c(F)c3)no2)nc2ccc(F)cc2c1=O
InChIInChI=1S/C20H15F3N4O2S/c1-2-7-27-19(28)13-9-12(21)4-6-16(13)24-20(27)30-10-17-25-18(26-29-17)11-3-5-14(22)15(23)8-11/h3-6,8-9H,2,7,10H2,1H3
InChIKeyJJQWNBIBYMARPC-UHFFFAOYSA-N
MW432.43 g/mol
LogP4.57
Rot. Bonds6

About 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one

2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one (PubChem CID 131703471) has the molecular formula C20H15F3N4O2S and a molecular weight of 432.43 g/mol. Its IUPAC name is 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one
PubChem CID131703471
Molecular FormulaC20H15F3N4O2S
Molecular Weight432.43 g/mol
Exact Mass432.09
IUPAC Name2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2nc(-c3ccc(F)c(F)c3)no2)nc2ccc(F)cc2c1=O
InChIInChI=1S/C20H15F3N4O2S/c1-2-7-27-19(28)13-9-12(21)4-6-16(13)24-20(27)30-10-17-25-18(26-29-17)11-3-5-14(22)15(23)8-11/h3-6,8-9H,2,7,10H2,1H3
InChIKeyJJQWNBIBYMARPC-UHFFFAOYSA-N
XLogP4.57
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one with MolForge

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Related Compounds

6-fluoro-3-propyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 131702445
6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 131704085
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
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
6-bromo-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 39976926
3-butyl-2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 16535474
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
3-propyl-2-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 131703462
2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(2-phenylethyl)quinazolin-4-one
CID 91623410
3-(3-methylbutyl)-2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 42204613
2-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-methylquinazolin-4-one
CID 18193539
2-[[3-(4-bromophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-cyclopropyl-6,7-difluoroquinazolin-4-one
CID 163347300

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one?
The IUPAC name of 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one (CID 131703471) is 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one.
What is the SMILES notation for 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one?
The canonical SMILES for 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one is CCCn1c(SCc2nc(-c3ccc(F)c(F)c3)no2)nc2ccc(F)cc2c1=O.
What is the InChIKey of 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one?
The InChIKey is JJQWNBIBYMARPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O2S/c1-2-7-27-19(28)13-9-12(21)4-6-16(13)24-20(27)30-10-17-25-18(26-29-17)11-3-5-14(22)15(23)8-11/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one?
2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one has a molecular weight of 432.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one is sourced from PubChem (CID 131703471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).