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

C22H21FN4O2S — CID 91811154

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

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one (PubChem CID 91811154) has the molecular formula C22H21FN4O2S and a molecular weight of 424.50 g/mol. Its IUPAC name is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
• PubChem CID: 91811154
• Molecular Formula: C22H21FN4O2S
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.14
• IUPAC Name: 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one
• SMILES: CCCCCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccccc2c1=O
• InChI: InChI=1S/C22H21FN4O2S/c1-2-3-6-13-27-21(28)17-7-4-5-8-18(17)24-22(27)30-14-19-25-20(26-29-19)15-9-11-16(23)12-10-15/h4-5,7-12H,2-3,6,13-14H2,1H3
• InChIKey: QCGHQHKWJJEPGR-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 73.81 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one (CID 91811154) is 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one.

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

The canonical SMILES for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one is CCCCCn1c(SCc2nc(-c3ccc(F)cc3)no2)nc2ccccc2c1=O.

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

The InChIKey is QCGHQHKWJJEPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2S/c1-2-3-6-13-27-21(28)17-7-4-5-8-18(17)24-22(27)30-14-19-25-20(26-29-19)15-9-11-16(23)12-10-15/h4-5,7-12H,2-3,6,13-14H2,1H3.

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

2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one has a molecular weight of 424.50 g/mol, XLogP of 5.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-3-pentylquinazolin-4-one is sourced from PubChem (CID 91811154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).