3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one

C21H24N4O2S — CID 24577765

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCCc1nnc(CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)o1
InChIInChI=1S/C21H24N4O2S/c1-2-18-23-24-19(27-18)14-28-21-22-17-11-7-6-10-16(17)20(26)25(21)13-12-15-8-4-3-5-9-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChIKeyCMAFUPHHWOVPLM-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.52
Rot. Bonds7

About 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one

3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (PubChem CID 24577765) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
PubChem CID24577765
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
SMILESCCc1nnc(CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)o1
InChIInChI=1S/C21H24N4O2S/c1-2-18-23-24-19(27-18)14-28-21-22-17-11-7-6-10-16(17)20(26)25(21)13-12-15-8-4-3-5-9-15/h6-8,10-11H,2-5,9,12-14H2,1H3
InChIKeyCMAFUPHHWOVPLM-UHFFFAOYSA-N
XLogP4.52
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
CID 4789077
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608
2-[(2-chlorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 4198058
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-methylquinazolin-4-one
CID 38918633
2-[(2-chloro-4-fluorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 5158913
3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
CID 47051244
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 4797874
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2563112
3-[2-(cyclohexen-1-yl)ethyl]-2-[2-(2-methoxyphenyl)-2-oxoethyl]sulfanylquinazolin-4-one
CID 16544630
2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]-3-phenylquinazolin-4-one
CID 18130534

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one (CID 24577765) is 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is CCc1nnc(CSc2nc3ccccc3c(=O)n2CCC2=CCCCC2)o1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
The InChIKey is CMAFUPHHWOVPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-2-18-23-24-19(27-18)14-28-21-22-17-11-7-6-10-16(17)20(26)25(21)13-12-15-8-4-3-5-9-15/h6-8,10-11H,2-5,9,12-14H2,1H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one has a molecular weight of 396.52 g/mol, XLogP of 4.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 24577765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).