1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one

C21H21BrN2O5S — CID 2454613

About 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one

1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one (PubChem CID 2454613) has the molecular formula C21H21BrN2O5S and a molecular weight of 493.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one.

Molecular Properties

• Compound Name: 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
• PubChem CID: 2454613
• Molecular Formula: C21H21BrN2O5S
• Molecular Weight: 493.38 g/mol
• Exact Mass: 492.04
• IUPAC Name: 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one
• SMILES: COc1cc(-c2nnc(SCCCC(=O)c3ccc(Br)cc3)o2)cc(OC)c1OC
• InChI: InChI=1S/C21H21BrN2O5S/c1-26-17-11-14(12-18(27-2)19(17)28-3)20-23-24-21(29-20)30-10-4-5-16(25)13-6-8-15(22)9-7-13/h6-9,11-12H,4-5,10H2,1-3H3
• InChIKey: BQTWCEIVSHRAHU-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 83.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.38
LogP ≤ 5	5.28
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 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one?

The IUPAC name of 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one (CID 2454613) is 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one.

What is the SMILES notation for 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one?

The canonical SMILES for 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one is COc1cc(-c2nnc(SCCCC(=O)c3ccc(Br)cc3)o2)cc(OC)c1OC.

What is the InChIKey of 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one?

The InChIKey is BQTWCEIVSHRAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2O5S/c1-26-17-11-14(12-18(27-2)19(17)28-3)20-23-24-21(29-20)30-10-4-5-16(25)13-6-8-15(22)9-7-13/h6-9,11-12H,4-5,10H2,1-3H3.

What are the key properties of 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one?

1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one has a molecular weight of 493.38 g/mol, XLogP of 5.28, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-bromophenyl)-4-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]butan-1-one is sourced from PubChem (CID 2454613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).