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

C17H11FN4O2S — CID 136741692

IUPAC2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2nc(-c3cccc(F)c3)no2)nc2ccccc12
InChIInChI=1S/C17H11FN4O2S/c18-11-5-3-4-10(8-11)15-20-14(24-22-15)9-25-17-19-13-7-2-1-6-12(13)16(23)21-17/h1-8H,9H2,(H,19,21,23)
InChIKeyKAZWAISDOCRLOG-UHFFFAOYSA-N
MW354.37 g/mol
LogP3.40
Rot. Bonds4

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

2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one (PubChem CID 136741692) has the molecular formula C17H11FN4O2S and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
PubChem CID136741692
Molecular FormulaC17H11FN4O2S
Molecular Weight354.37 g/mol
Exact Mass354.06
IUPAC Name2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
SMILESO=c1[nH]c(SCc2nc(-c3cccc(F)c3)no2)nc2ccccc12
InChIInChI=1S/C17H11FN4O2S/c18-11-5-3-4-10(8-11)15-20-14(24-22-15)9-25-17-19-13-7-2-1-6-12(13)16(23)21-17/h1-8H,9H2,(H,19,21,23)
InChIKeyKAZWAISDOCRLOG-UHFFFAOYSA-N
XLogP3.40
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[3-(4-methylsulfanylphenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one
CID 136741690
2-[(4-phenylphenyl)methylsulfanyl]-3H-quinazolin-4-one
CID 162676807
2-[(5-phenyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3H-quinazolin-4-one
CID 135543455
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
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-(4-fluorophenyl)quinazolin-4-one
CID 91623463
2-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 63345430
3-(4-fluorophenyl)-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]quinazolin-4-one
CID 122243114
5-[(3-fluorophenyl)methylsulfanylmethyl]-3-phenyl-1,2,4-oxadiazole
CID 78845533
5-(2-hydroxyethyl)-4-methyl-2-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-1H-pyrimidin-6-one
CID 135922205
2-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(2-hydroxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 135922204
3-phenyl-2-sulfanylidene-5-[[3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 136741641
2-[3-[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3H-quinazolin-4-one
CID 137260637

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one?
The IUPAC name of 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one (CID 136741692) is 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one.
What is the SMILES notation for 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one?
The canonical SMILES for 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one is O=c1[nH]c(SCc2nc(-c3cccc(F)c3)no2)nc2ccccc12.
What is the InChIKey of 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one?
The InChIKey is KAZWAISDOCRLOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11FN4O2S/c18-11-5-3-4-10(8-11)15-20-14(24-22-15)9-25-17-19-13-7-2-1-6-12(13)16(23)21-17/h1-8H,9H2,(H,19,21,23).
What are the key properties of 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one?
2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one has a molecular weight of 354.37 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3H-quinazolin-4-one is sourced from PubChem (CID 136741692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).