3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C22H22FN3O2S — CID 5168931

IUPAC3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O2S/c1-15-10-12-25(13-11-15)20(27)14-29-22-24-19-5-3-2-4-18(19)21(28)26(22)17-8-6-16(23)7-9-17/h2-9,15H,10-14H2,1H3
InChIKeyBQKDLXZVIIODNP-UHFFFAOYSA-N
MW411.50 g/mol
LogP3.88
Rot. Bonds4

About 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 5168931) has the molecular formula C22H22FN3O2S and a molecular weight of 411.50 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID5168931
Molecular FormulaC22H22FN3O2S
Molecular Weight411.50 g/mol
Exact Mass411.14
IUPAC Name3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1
InChIInChI=1S/C22H22FN3O2S/c1-15-10-12-25(13-11-15)20(27)14-29-22-24-19-5-3-2-4-18(19)21(28)26(22)17-8-6-16(23)7-9-17/h2-9,15H,10-14H2,1H3
InChIKeyBQKDLXZVIIODNP-UHFFFAOYSA-N
XLogP3.88
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 42805895
3-[(4-fluorophenyl)methyl]-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 4234378
3-(4-fluorophenyl)-2-[1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanylquinazolin-4-one
CID 42736122
3-(4-fluorophenyl)-2-[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2631716
2-ethylsulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 2652423
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2348050
2-[3-(4-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylcyclohexyl)acetamide
CID 3476527
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-[6-(4-acetylpiperazin-1-yl)-6-oxohexyl]sulfanyl-3-(4-fluorophenyl)quinazolin-4-one
CID 42744062
3-(2,4-difluorophenyl)-2-[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41124096
3-(4-fluorophenyl)-2-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylmethylsulfanyl]quinazolin-4-one
CID 42743916
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 5168931) is 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is CC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc(F)cc2)CC1.
What is the InChIKey of 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is BQKDLXZVIIODNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O2S/c1-15-10-12-25(13-11-15)20(27)14-29-22-24-19-5-3-2-4-18(19)21(28)26(22)17-8-6-16(23)7-9-17/h2-9,15H,10-14H2,1H3.
What are the key properties of 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 411.50 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 5168931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).