2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one

C30H31N3O2S — CID 16531999

IUPAC2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C30H31N3O2S/c1-21-12-13-25(18-22(21)2)33-29(35)26-10-6-7-11-27(26)31-30(33)36-20-28(34)32-16-14-24(15-17-32)19-23-8-4-3-5-9-23/h3-13,18,24H,14-17,19-20H2,1-2H3
InChIKeyPFHOZCXOMDWSFX-UHFFFAOYSA-N
MW497.66 g/mol
LogP5.58
Rot. Bonds6

About 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one

2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one (PubChem CID 16531999) has the molecular formula C30H31N3O2S and a molecular weight of 497.66 g/mol. Its IUPAC name is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one
PubChem CID16531999
Molecular FormulaC30H31N3O2S
Molecular Weight497.66 g/mol
Exact Mass497.21
IUPAC Name2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc3ccccc3c2=O)cc1C
InChIInChI=1S/C30H31N3O2S/c1-21-12-13-25(18-22(21)2)33-29(35)26-10-6-7-11-27(26)31-30(33)36-20-28(34)32-16-14-24(15-17-32)19-23-8-4-3-5-9-23/h3-13,18,24H,14-17,19-20H2,1-2H3
InChIKeyPFHOZCXOMDWSFX-UHFFFAOYSA-N
XLogP5.58
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.66
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one with MolForge

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Related Compounds

1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(1,3,4,5-tetrahydropyrido[4,3-b]indol-2-yl)ethyl]sulfanylquinazolin-4-one
CID 30915629
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(1-ethylpiperidin-4-yl)acetamide
CID 41326740
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethoxyphenyl)-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 44894329
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
3-(3-chloro-4-methoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2607811
N-[(3-chlorophenyl)methyl]-2-[3-(3,4-dimethylphenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 23825834
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 42805895
3-(3,4-dimethylphenyl)-2-[2-oxo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)ethyl]sulfanylquinazolin-4-one
CID 2558311

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one (CID 16531999) is 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one is Cc1ccc(-n2c(SCC(=O)N3CCC(Cc4ccccc4)CC3)nc3ccccc3c2=O)cc1C.
What is the InChIKey of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one?
The InChIKey is PFHOZCXOMDWSFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N3O2S/c1-21-12-13-25(18-22(21)2)33-29(35)26-10-6-7-11-27(26)31-30(33)36-20-28(34)32-16-14-24(15-17-32)19-23-8-4-3-5-9-23/h3-13,18,24H,14-17,19-20H2,1-2H3.
What are the key properties of 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one?
2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one has a molecular weight of 497.66 g/mol, XLogP of 5.58, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(3,4-dimethylphenyl)quinazolin-4-one is sourced from PubChem (CID 16531999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).