6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

C21H28BrN3O2S — CID 46806429

IUPAC6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CC(C)CC(C)C2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H28BrN3O2S/c1-13(2)9-25-20(27)17-8-16(22)5-6-18(17)23-21(25)28-12-19(26)24-10-14(3)7-15(4)11-24/h5-6,8,13-15H,7,9-12H2,1-4H3
InChIKeyTXDARIAFHHDHIJ-UHFFFAOYSA-N
MW466.45 g/mol
LogP4.41
Rot. Bonds5

About 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one

6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (PubChem CID 46806429) has the molecular formula C21H28BrN3O2S and a molecular weight of 466.45 g/mol. Its IUPAC name is 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.

Molecular Properties

Compound Name6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
PubChem CID46806429
Molecular FormulaC21H28BrN3O2S
Molecular Weight466.45 g/mol
Exact Mass465.11
IUPAC Name6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
SMILESCC(C)Cn1c(SCC(=O)N2CC(C)CC(C)C2)nc2ccc(Br)cc2c1=O
InChIInChI=1S/C21H28BrN3O2S/c1-13(2)9-25-20(27)17-8-16(22)5-6-18(17)23-21(25)28-12-19(26)24-10-14(3)7-15(4)11-24/h5-6,8,13-15H,7,9-12H2,1-4H3
InChIKeyTXDARIAFHHDHIJ-UHFFFAOYSA-N
XLogP4.41
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-chloro-2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 7691733
6-chloro-2-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 16510083
2-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one
CID 9360878
6-chloro-3-(2-methylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 7355928
2-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-[3-[2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-oxoquinazolin-3-yl]propyl]quinazolin-4-one
CID 99669402
6-bromo-3-(2-methylprop-2-enyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2978446
6-bromo-3-(2-methoxyethyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 32865472
6-bromo-3-(2-methylpropyl)-2-[[(2R)-oxolan-2-yl]methylsulfanyl]quinazolin-4-one
CID 42032877
2-[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-3-(2-methoxyethyl)quinazolin-4-one
CID 7455931
2-(6-bromo-3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-butan-2-ylacetamide
CID 18078897
2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)thieno[3,2-d]pyrimidin-4-one
CID 46922315
2-(2-amino-4-bromophenyl)sulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 43305952

Frequently Asked Questions

What is the IUPAC name of 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The IUPAC name of 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one (CID 46806429) is 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one.
What is the SMILES notation for 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The canonical SMILES for 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is CC(C)Cn1c(SCC(=O)N2CC(C)CC(C)C2)nc2ccc(Br)cc2c1=O.
What is the InChIKey of 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
The InChIKey is TXDARIAFHHDHIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28BrN3O2S/c1-13(2)9-25-20(27)17-8-16(22)5-6-18(17)23-21(25)28-12-19(26)24-10-14(3)7-15(4)11-24/h5-6,8,13-15H,7,9-12H2,1-4H3.
What are the key properties of 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one?
6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one has a molecular weight of 466.45 g/mol, XLogP of 4.41, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(2-methylpropyl)quinazolin-4-one is sourced from PubChem (CID 46806429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).