3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

C27H33N3O2S — CID 3917362

IUPAC3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCC(C)c1ccc(-n2c(SCC(=O)N3C(C)CCCC3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H33N3O2S/c1-5-18(2)21-13-15-22(16-14-21)30-26(32)23-11-6-7-12-24(23)28-27(30)33-17-25(31)29-19(3)9-8-10-20(29)4/h6-7,11-16,18-20H,5,8-10,17H2,1-4H3
InChIKeyMQZJLGAERPVIRH-UHFFFAOYSA-N
MW463.65 g/mol
LogP5.78
Rot. Bonds6

About 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one

3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (PubChem CID 3917362) has the molecular formula C27H33N3O2S and a molecular weight of 463.65 g/mol. Its IUPAC name is 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
PubChem CID3917362
Molecular FormulaC27H33N3O2S
Molecular Weight463.65 g/mol
Exact Mass463.23
IUPAC Name3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
SMILESCCC(C)c1ccc(-n2c(SCC(=O)N3C(C)CCCC3C)nc3ccccc3c2=O)cc1
InChIInChI=1S/C27H33N3O2S/c1-5-18(2)21-13-15-22(16-14-21)30-26(32)23-11-6-7-12-24(23)28-27(30)33-17-25(31)29-19(3)9-8-10-20(29)4/h6-7,11-16,18-20H,5,8-10,17H2,1-4H3
InChIKeyMQZJLGAERPVIRH-UHFFFAOYSA-N
XLogP5.78
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.65
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one with MolForge

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Related Compounds

3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41321487
3-(3-chlorophenyl)-2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 25387920
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(cyclopropylmethyl)acetamide
CID 46526601
2-[3-(4-butan-2-ylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 5213988
2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-tert-butylacetamide
CID 7907724
3-[4-[(2S)-butan-2-yl]phenyl]-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 25361975
3-(4-methylphenyl)-2-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 2085188
(2S)-2-[3-[4-[(2R)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2580849
2-[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680340
2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-prop-2-enylquinazolin-4-one
CID 2680344
2-[3-[4-[(2S)-butan-2-yl]phenyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-chloro-3-pyridinyl)acetamide
CID 41152858
2-[(4-bromophenyl)methylsulfanyl]-3-(4-butan-2-ylphenyl)quinazolin-4-one
CID 4253650

Frequently Asked Questions

What is the IUPAC name of 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one (CID 3917362) is 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is CCC(C)c1ccc(-n2c(SCC(=O)N3C(C)CCCC3C)nc3ccccc3c2=O)cc1.
What is the InChIKey of 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
The InChIKey is MQZJLGAERPVIRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O2S/c1-5-18(2)21-13-15-22(16-14-21)30-26(32)23-11-6-7-12-24(23)28-27(30)33-17-25(31)29-19(3)9-8-10-20(29)4/h6-7,11-16,18-20H,5,8-10,17H2,1-4H3.
What are the key properties of 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one?
3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one has a molecular weight of 463.65 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butan-2-ylphenyl)-2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 3917362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).