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

C21H24N4O2S — CID 47051244

IUPAC3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCc1nnc(C(C)Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)o1
InChIInChI=1S/C21H24N4O2S/c1-14(19-24-23-15(2)27-19)28-21-22-18-11-7-6-10-17(18)20(26)25(21)13-12-16-8-4-3-5-9-16/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3
InChIKeySUONBDBRVRHEMO-UHFFFAOYSA-N
MW396.52 g/mol
LogP4.83
Rot. Bonds6

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

3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one (PubChem CID 47051244) 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-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
PubChem CID47051244
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one
SMILESCc1nnc(C(C)Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)o1
InChIInChI=1S/C21H24N4O2S/c1-14(19-24-23-15(2)27-19)28-21-22-18-11-7-6-10-17(18)20(26)25(21)13-12-16-8-4-3-5-9-16/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3
InChIKeySUONBDBRVRHEMO-UHFFFAOYSA-N
XLogP4.83
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 54.83
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-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one with MolForge

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Related Compounds

(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
3-[2-(cyclohexen-1-yl)ethyl]-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 24577765
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-pentan-2-ylacetamide
CID 16544638
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-(2-nitrophenyl)propanamide
CID 3432906
3-[2-(cyclohexen-1-yl)ethyl]-2-(pyridin-4-ylmethylsulfanyl)quinazolin-4-one
CID 4151608
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
2-[(2-chlorophenyl)methylsulfanyl]-3-[2-(cyclohexen-1-yl)ethyl]quinazolin-4-one
CID 4198058

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one (CID 47051244) is 3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one.
What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one is Cc1nnc(C(C)Sc2nc3ccccc3c(=O)n2CCC2=CCCCC2)o1.
What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
The InChIKey is SUONBDBRVRHEMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-14(19-24-23-15(2)27-19)28-21-22-18-11-7-6-10-17(18)20(26)25(21)13-12-16-8-4-3-5-9-16/h6-8,10-11,14H,3-5,9,12-13H2,1-2H3.
What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one?
3-[2-(cyclohexen-1-yl)ethyl]-2-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one has a molecular weight of 396.52 g/mol, XLogP of 4.83, 6 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-[1-(5-methyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 47051244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).