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

C25H23FN4O2S — CID 2565004

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

3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 2565004) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
• PubChem CID: 2565004
• Molecular Formula: C25H23FN4O2S
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.15
• IUPAC Name: 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(SCc2nnc(-c3ccc(F)cc3)o2)n1CCC1=CCCCC1
• InChI: InChI=1S/C25H23FN4O2S/c26-19-12-10-18(11-13-19)23-29-28-22(32-23)16-33-25-27-21-9-5-4-8-20(21)24(31)30(25)15-14-17-6-2-1-3-7-17/h4-6,8-13H,1-3,7,14-16H2
• InChIKey: YLEDAAZZNVFLNJ-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?

The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (CID 2565004) is 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.

What is the SMILES notation for 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?

The canonical SMILES for 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is O=c1c2ccccc2nc(SCc2nnc(-c3ccc(F)cc3)o2)n1CCC1=CCCCC1.

What is the InChIKey of 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?

The InChIKey is YLEDAAZZNVFLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c26-19-12-10-18(11-13-19)23-29-28-22(32-23)16-33-25-27-21-9-5-4-8-20(21)24(31)30(25)15-14-17-6-2-1-3-7-17/h4-6,8-13H,1-3,7,14-16H2.

What are the key properties of 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?

3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 462.55 g/mol, XLogP of 5.77, 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-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 2565004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).