2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

C23H23ClN4O3S — CID 30110365

About 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (PubChem CID 30110365) has the molecular formula C23H23ClN4O3S and a molecular weight of 470.98 g/mol. Its IUPAC name is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

Molecular Properties

• Compound Name: 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
• PubChem CID: 30110365
• Molecular Formula: C23H23ClN4O3S
• Molecular Weight: 470.98 g/mol
• Exact Mass: 470.12
• IUPAC Name: 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
• SMILES: CC(C)OCCCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2ccccc2c1=O
• InChI: InChI=1S/C23H23ClN4O3S/c1-15(2)30-13-5-12-28-22(29)18-6-3-4-7-19(18)25-23(28)32-14-20-26-27-21(31-20)16-8-10-17(24)11-9-16/h3-4,6-11,15H,5,12-14H2,1-2H3
• InChIKey: BUANMRJADPEBDC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 83.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.98
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?

The IUPAC name of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one (CID 30110365) is 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one.

What is the SMILES notation for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?

The canonical SMILES for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is CC(C)OCCCn1c(SCc2nnc(-c3ccc(Cl)cc3)o2)nc2ccccc2c1=O.

What is the InChIKey of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?

The InChIKey is BUANMRJADPEBDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3S/c1-15(2)30-13-5-12-28-22(29)18-6-3-4-7-19(18)25-23(28)32-14-20-26-27-21(31-20)16-8-10-17(24)11-9-16/h3-4,6-11,15H,5,12-14H2,1-2H3.

What are the key properties of 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one?

2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one has a molecular weight of 470.98 g/mol, XLogP of 5.21, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methylsulfanyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one is sourced from PubChem (CID 30110365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).