2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one

C24H27N3O3S — CID 112776813

IUPAC2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C24H27N3O3S/c1-3-17-8-6-7-15-26(17)22(28)16-31-24-25-21-10-5-4-9-20(21)23(29)27(24)18-11-13-19(30-2)14-12-18/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3
InChIKeyPYRYLTVBOIZLLS-UHFFFAOYSA-N
MW437.57 g/mol
LogP4.28
Rot. Bonds6

About 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one

2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 112776813) has the molecular formula C24H27N3O3S and a molecular weight of 437.57 g/mol. Its IUPAC name is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
PubChem CID112776813
Molecular FormulaC24H27N3O3S
Molecular Weight437.57 g/mol
Exact Mass437.18
IUPAC Name2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCCC1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1
InChIInChI=1S/C24H27N3O3S/c1-3-17-8-6-7-15-26(17)22(28)16-31-24-25-21-10-5-4-9-20(21)23(29)27(24)18-11-13-19(30-2)14-12-18/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3
InChIKeyPYRYLTVBOIZLLS-UHFFFAOYSA-N
XLogP4.28
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-[1-(4-methoxyphenyl)benzimidazol-2-yl]sulfanylethanone
CID 4303296
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)-5H-pyrimido[5,4-b]indol-4-one
CID 4126072
3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2085188
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-1-(2-ethylpiperidin-1-yl)ethanone
CID 18266570
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-4-one
CID 7869154
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 4154408
2-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(pyridin-3-ylmethyl)quinazolin-4-one
CID 40658523
N-carbamoyl-2-[3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 7253259
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-8-methoxy-3,5-dimethylpyrimido[5,4-b]indol-4-one
CID 50834492

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one (CID 112776813) is 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one is CCC1CCCCN1C(=O)CSc1nc2ccccc2c(=O)n1-c1ccc(OC)cc1.
What is the InChIKey of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is PYRYLTVBOIZLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3S/c1-3-17-8-6-7-15-26(17)22(28)16-31-24-25-21-10-5-4-9-20(21)23(29)27(24)18-11-13-19(30-2)14-12-18/h4-5,9-14,17H,3,6-8,15-16H2,1-2H3.
What are the key properties of 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one?
2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 437.57 g/mol, XLogP of 4.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 112776813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).