2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide

C31H34N4O3S — CID 5189516

IUPAC2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide
SMILESCCC(Sc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C31H34N4O3S/c1-3-28(29(36)32-26-14-8-9-15-27(26)38-2)39-31-33-25-17-16-23(34-18-10-5-11-19-34)20-24(25)30(37)35(31)21-22-12-6-4-7-13-22/h4,6-9,12-17,20,28H,3,5,10-11,18-19,21H2,1-2H3,(H,32,36)
InChIKeyFKHBIZOMEYAINQ-UHFFFAOYSA-N
MW542.71 g/mol
LogP5.95
Rot. Bonds9

About 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide

2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide (PubChem CID 5189516) has the molecular formula C31H34N4O3S and a molecular weight of 542.71 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide
PubChem CID5189516
Molecular FormulaC31H34N4O3S
Molecular Weight542.71 g/mol
Exact Mass542.24
IUPAC Name2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide
SMILESCCC(Sc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccccc1OC
InChIInChI=1S/C31H34N4O3S/c1-3-28(29(36)32-26-14-8-9-15-27(26)38-2)39-31-33-25-17-16-23(34-18-10-5-11-19-34)20-24(25)30(37)35(31)21-22-12-6-4-7-13-22/h4,6-9,12-17,20,28H,3,5,10-11,18-19,21H2,1-2H3,(H,32,36)
InChIKeyFKHBIZOMEYAINQ-UHFFFAOYSA-N
XLogP5.95
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.71
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide with MolForge

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Related Compounds

2-[3-(furan-2-ylmethyl)-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 4993750
4-[[2-[(2R)-1-(2-methoxyanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98360111
2-[6,7-dimethoxy-4-oxo-3-[2-(4-sulfamoylphenyl)ethyl]quinazolin-2-yl]sulfanyl-N-(2-methoxyphenyl)butanamide
CID 46370166
2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanylacetonitrile
CID 3244121
N-(2-ethoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084192
2-[3-[2-(cyclohexen-1-yl)ethyl]-6,7-dimethoxy-4-oxoquinazolin-2-yl]sulfanyl-N-(2-ethoxyphenyl)butanamide
CID 46370189
N-(2,5-dimethoxyphenyl)-2-[3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46370210
N-cyclopentyl-4-[[2-[1-(2-ethylanilino)-1-oxobutan-2-yl]sulfanyl-4-oxoquinazolin-3-yl]methyl]benzamide
CID 46370243
2-(3-ethyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2-methylphenyl)butanamide
CID 23772263
(2R)-2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-ethylphenyl)butanamide
CID 51468968
3-[(4-methoxyphenyl)methyl]-6-morpholin-4-yl-2-phenacylsulfanylquinazolin-4-one
CID 5096012
N-(3-methoxyphenyl)-2-[[8-oxo-7-(2-phenylethyl)-[1,3]dioxolo[4,5-g]quinazolin-6-yl]sulfanyl]butanamide
CID 4084198

Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide?
The IUPAC name of 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide (CID 5189516) is 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide.
What is the SMILES notation for 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide?
The canonical SMILES for 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide is CCC(Sc1nc2ccc(N3CCCCC3)cc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccccc1OC.
What is the InChIKey of 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide?
The InChIKey is FKHBIZOMEYAINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3S/c1-3-28(29(36)32-26-14-8-9-15-27(26)38-2)39-31-33-25-17-16-23(34-18-10-5-11-19-34)20-24(25)30(37)35(31)21-22-12-6-4-7-13-22/h4,6-9,12-17,20,28H,3,5,10-11,18-19,21H2,1-2H3,(H,32,36).
What are the key properties of 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide?
2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide has a molecular weight of 542.71 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxo-6-piperidin-1-ylquinazolin-2-yl)sulfanyl-N-(2-methoxyphenyl)butanamide is sourced from PubChem (CID 5189516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).