1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide

C24H25ClN4O3S — CID 42736239

IUPAC1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C24H25ClN4O3S/c1-2-20(23(32)28-12-10-15(11-13-28)21(26)30)33-24-27-19-9-4-3-8-18(19)22(31)29(24)17-7-5-6-16(25)14-17/h3-9,14-15,20H,2,10-13H2,1H3,(H2,26,30)
InChIKeyLJODBFBKJRDFMT-UHFFFAOYSA-N
MW485.01 g/mol
LogP3.63
Rot. Bonds6

About 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide

1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide (PubChem CID 42736239) has the molecular formula C24H25ClN4O3S and a molecular weight of 485.01 g/mol. Its IUPAC name is 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
PubChem CID42736239
Molecular FormulaC24H25ClN4O3S
Molecular Weight485.01 g/mol
Exact Mass484.13
IUPAC Name1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide
SMILESCCC(Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1
InChIInChI=1S/C24H25ClN4O3S/c1-2-20(23(32)28-12-10-15(11-13-28)21(26)30)33-24-27-19-9-4-3-8-18(19)22(31)29(24)17-7-5-6-16(25)14-17/h3-9,14-15,20H,2,10-13H2,1H3,(H2,26,30)
InChIKeyLJODBFBKJRDFMT-UHFFFAOYSA-N
XLogP3.63
TPSA98.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3,4-dichlorophenyl)-2-(1-oxo-1-piperidin-1-ylbutan-2-yl)sulfanylquinazolin-4-one
CID 42736372
3-(3-chlorophenyl)-2-(1-morpholin-4-yl-1-oxopropan-2-yl)sulfanylquinazolin-4-one
CID 16500242
3-(3-chlorophenyl)-2-[4-(4-methylpiperidin-1-yl)-4-oxobutyl]sulfanylquinazolin-4-one
CID 42734653
1-[2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 55525766
2-[1-[4-(4-nitrophenyl)piperazin-1-yl]-1-oxobutan-2-yl]sulfanyl-3-[3-(trifluoromethyl)phenyl]quinazolin-4-one
CID 42735232
2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-ethylacetamide
CID 16500228
N-butan-2-yl-4-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanamide
CID 42734635
ethyl 1-[2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 42972473
3-(3,4-dichlorophenyl)-2-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)sulfanylquinazolin-4-one
CID 42736170
ethyl 1-[(2R)-2-[3-(3-fluoro-4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]piperidine-4-carboxylate
CID 33113039
2-[1-(4,4-diphenylpiperidin-1-yl)-1-oxohexan-2-yl]sulfanyl-3-phenylquinazolin-4-one
CID 44591076
3-(3-chlorophenyl)-2-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanylquinazolin-4-one
CID 41321487

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide (CID 42736239) is 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide is CCC(Sc1nc2ccccc2c(=O)n1-c1cccc(Cl)c1)C(=O)N1CCC(C(N)=O)CC1.
What is the InChIKey of 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide?
The InChIKey is LJODBFBKJRDFMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O3S/c1-2-20(23(32)28-12-10-15(11-13-28)21(26)30)33-24-27-19-9-4-3-8-18(19)22(31)29(24)17-7-5-6-16(25)14-17/h3-9,14-15,20H,2,10-13H2,1H3,(H2,26,30).
What are the key properties of 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide?
1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide has a molecular weight of 485.01 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-(3-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanylbutanoyl]piperidine-4-carboxamide is sourced from PubChem (CID 42736239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).