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

C21H18F2N4O2S — CID 131704085

IUPAC6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2nc(Cc3cccc(F)c3)no2)nc2ccc(F)cc2c1=O
InChIInChI=1S/C21H18F2N4O2S/c1-2-8-27-20(28)16-11-15(23)6-7-17(16)24-21(27)30-12-19-25-18(26-29-19)10-13-4-3-5-14(22)9-13/h3-7,9,11H,2,8,10,12H2,1H3
InChIKeyMMRANITYBFXCNA-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.35
Rot. Bonds7

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

6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one (PubChem CID 131704085) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one.

Molecular Properties

Compound Name6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
PubChem CID131704085
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
SMILESCCCn1c(SCc2nc(Cc3cccc(F)c3)no2)nc2ccc(F)cc2c1=O
InChIInChI=1S/C21H18F2N4O2S/c1-2-8-27-20(28)16-11-15(23)6-7-17(16)24-21(27)30-12-19-25-18(26-29-19)10-13-4-3-5-14(22)9-13/h3-7,9,11H,2,8,10,12H2,1H3
InChIKeyMMRANITYBFXCNA-UHFFFAOYSA-N
XLogP4.35
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[3-(3,4-difluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6-fluoro-3-propylquinazolin-4-one
CID 131703471
6-fluoro-3-propyl-2-[[3-(3,4,5-trimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 131702445
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-6-chloro-3-prop-2-enylquinazolin-4-one
CID 43075255
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-(2,4-difluorophenyl)quinazolin-4-one
CID 38868814
3-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-4-propyl-1H-1,2,4-triazol-5-one
CID 38871235
3-butyl-2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 55533484
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-butyl-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 38866363
6-bromo-2-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one
CID 39976926
2-[(3-benzyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]-3-[(4-methoxyphenyl)methyl]quinazolin-4-one
CID 38872873
2-[(2,4-difluorophenyl)methylsulfanyl]-3-propylquinazolin-4-one
CID 51365343
2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
CID 91811154
3-propyl-2-[(3-pyrazin-2-yl-1,2,4-oxadiazol-5-yl)methylsulfanyl]quinazolin-4-one
CID 131703462

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The IUPAC name of 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one (CID 131704085) is 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one.
What is the SMILES notation for 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The canonical SMILES for 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one is CCCn1c(SCc2nc(Cc3cccc(F)c3)no2)nc2ccc(F)cc2c1=O.
What is the InChIKey of 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one?
The InChIKey is MMRANITYBFXCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-2-8-27-20(28)16-11-15(23)6-7-17(16)24-21(27)30-12-19-25-18(26-29-19)10-13-4-3-5-14(22)9-13/h3-7,9,11H,2,8,10,12H2,1H3.
What are the key properties of 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one?
6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one has a molecular weight of 428.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-propylquinazolin-4-one is sourced from PubChem (CID 131704085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).