3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one

C24H26ClN3O2S — CID 42734653

IUPAC3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
SMILESCC1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O2S/c1-17-11-13-27(14-12-17)22(29)10-5-15-31-24-26-21-9-3-2-8-20(21)23(30)28(24)19-7-4-6-18(25)16-19/h2-4,6-9,16-17H,5,10-15H2,1H3
InChIKeyPCUUAYYZRYXCSO-UHFFFAOYSA-N
MW456.01 g/mol
LogP5.17
Rot. Bonds6

About 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one

3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one (PubChem CID 42734653) has the molecular formula C24H26ClN3O2S and a molecular weight of 456.01 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one.

Molecular Properties

Compound Name3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
PubChem CID42734653
Molecular FormulaC24H26ClN3O2S
Molecular Weight456.01 g/mol
Exact Mass455.14
IUPAC Name3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
SMILESCC1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)CC1
InChIInChI=1S/C24H26ClN3O2S/c1-17-11-13-27(14-12-17)22(29)10-5-15-31-24-26-21-9-3-2-8-20(21)23(30)28(24)19-7-4-6-18(25)16-19/h2-4,6-9,16-17H,5,10-15H2,1H3
InChIKeyPCUUAYYZRYXCSO-UHFFFAOYSA-N
XLogP5.17
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.01
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-2-[5-(2,6-dimethylmorpholin-4-yl)-5-oxopentyl]sulfanylquinazolin-4-one
CID 42734630
N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
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
4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-methylphenyl)butanamide
CID 42739980
N-benzhydryl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734646
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-(3-chlorophenyl)quinazolin-4-one
CID 3532320
5-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-propan-2-ylpentanamide
CID 42734609
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 40959475
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
3-(2,4-dichlorophenyl)-2-[4-[4-(2-methylphenyl)piperazin-1-yl]-4-oxobutyl]sulfanylquinazolin-4-one
CID 3904803
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N,N-dimethylacetamide
CID 2994802

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one?
The IUPAC name of 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one (CID 42734653) is 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one.
What is the SMILES notation for 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one?
The canonical SMILES for 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one is CC1CCN(C(=O)CCCSc2nc3ccccc3c(=O)n2-c2cccc(Cl)c2)CC1.
What is the InChIKey of 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one?
The InChIKey is PCUUAYYZRYXCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN3O2S/c1-17-11-13-27(14-12-17)22(29)10-5-15-31-24-26-21-9-3-2-8-20(21)23(30)28(24)19-7-4-6-18(25)16-19/h2-4,6-9,16-17H,5,10-15H2,1H3.
What are the key properties of 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one?
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one has a molecular weight of 456.01 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one is sourced from PubChem (CID 42734653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).