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

C25H23N5O4S — CID 4789077

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

3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (PubChem CID 4789077) has the molecular formula C25H23N5O4S and a molecular weight of 489.56 g/mol. Its IUPAC name is 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one.

Molecular Properties

• Compound Name: 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
• PubChem CID: 4789077
• Molecular Formula: C25H23N5O4S
• Molecular Weight: 489.56 g/mol
• Exact Mass: 489.15
• IUPAC Name: 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one
• SMILES: O=c1c2ccccc2nc(SCc2nnc(-c3ccc([N+](=O)[O-])cc3)o2)n1CCC1=CCCCC1
• InChI: InChI=1S/C25H23N5O4S/c31-24-20-8-4-5-9-21(20)26-25(29(24)15-14-17-6-2-1-3-7-17)35-16-22-27-28-23(34-22)18-10-12-19(13-11-18)30(32)33/h4-6,8-13H,1-3,7,14-16H2
• InChIKey: SVPHGOJBRSQJAG-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 116.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.56
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one (CID 4789077) is 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-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-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one?

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

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

The InChIKey is SVPHGOJBRSQJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O4S/c31-24-20-8-4-5-9-21(20)26-25(29(24)15-14-17-6-2-1-3-7-17)35-16-22-27-28-23(34-22)18-10-12-19(13-11-18)30(32)33/h4-6,8-13H,1-3,7,14-16H2.

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

3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one has a molecular weight of 489.56 g/mol, XLogP of 5.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(cyclohexen-1-yl)ethyl]-2-[[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]quinazolin-4-one is sourced from PubChem (CID 4789077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).