2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one

C22H22N4O4S — CID 42805895

IUPAC2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
SMILESCC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H22N4O4S/c1-15-10-12-24(13-11-15)20(27)14-31-22-23-19-5-3-2-4-18(19)21(28)25(22)16-6-8-17(9-7-16)26(29)30/h2-9,15H,10-14H2,1H3
InChIKeyZMUGLBRIWRDCAQ-UHFFFAOYSA-N
MW438.51 g/mol
LogP3.64
Rot. Bonds5

About 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one

2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one (PubChem CID 42805895) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
PubChem CID42805895
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Name2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one
SMILESCC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C22H22N4O4S/c1-15-10-12-24(13-11-15)20(27)14-31-22-23-19-5-3-2-4-18(19)21(28)25(22)16-6-8-17(9-7-16)26(29)30/h2-9,15H,10-14H2,1H3
InChIKeyZMUGLBRIWRDCAQ-UHFFFAOYSA-N
XLogP3.64
TPSA98.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)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

3-(4-nitrophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 8661990
3-(4-fluorophenyl)-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 5168931
3-(4-nitrophenyl)-2-phenacylsulfanylquinazolin-4-one
CID 4181796
2-methylsulfanyl-3-(4-nitrophenyl)quinazolin-4-one
CID 146171433
3-(4-ethylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2605126
1-[2-[3-(3,4-dimethoxyphenyl)-4-oxoquinazolin-2-yl]sulfanylacetyl]piperidine-4-carboxylate
CID 2436007
2-[(4-nitrophenyl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 1278144
2-[3-(4-nitrophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 2385692
3-(4-ethoxyphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylquinazolin-4-one
CID 2383778
2-[2-(4-benzylpiperazin-1-yl)-2-oxoethyl]sulfanyl-3-phenylquinazolin-4-one
CID 16535425
2-[2-oxo-2-[4-(1-phenylethyl)piperazin-1-yl]ethyl]sulfanyl-3-phenylquinazolin-4-one
CID 24520954
(6S)-6-methyl-2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-phenyl-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7158487

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one?
The IUPAC name of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one (CID 42805895) is 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one.
What is the SMILES notation for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one?
The canonical SMILES for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one is CC1CCN(C(=O)CSc2nc3ccccc3c(=O)n2-c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one?
The InChIKey is ZMUGLBRIWRDCAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-15-10-12-24(13-11-15)20(27)14-31-22-23-19-5-3-2-4-18(19)21(28)25(22)16-6-8-17(9-7-16)26(29)30/h2-9,15H,10-14H2,1H3.
What are the key properties of 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one?
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one has a molecular weight of 438.51 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-3-(4-nitrophenyl)quinazolin-4-one is sourced from PubChem (CID 42805895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).