2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole

C21H21N3O5S — CID 18776182

About 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole

2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 18776182) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
• PubChem CID: 18776182
• Molecular Formula: C21H21N3O5S
• Molecular Weight: 427.48 g/mol
• Exact Mass: 427.12
• IUPAC Name: 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole
• SMILES: CC(C)(C)c1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)o2)cc1
• InChI: InChI=1S/C21H21N3O5S/c1-21(2,3)16-6-4-13(5-7-16)19-22-23-20(29-19)30-11-15-9-17(24(25)26)8-14-10-27-12-28-18(14)15/h4-9H,10-12H2,1-3H3
• InChIKey: QBNSMXHIIBOBJW-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 100.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.48
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole (CID 18776182) is 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole is CC(C)(C)c1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc4c3OCOC4)o2)cc1.

What is the InChIKey of 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole?

The InChIKey is QBNSMXHIIBOBJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-21(2,3)16-6-4-13(5-7-16)19-22-23-20(29-19)30-11-15-9-17(24(25)26)8-14-10-27-12-28-18(14)15/h4-9H,10-12H2,1-3H3.

What are the key properties of 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole?

2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 427.48 g/mol, XLogP of 5.10, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenyl)-5-[(6-nitro-4H-1,3-benzodioxin-8-yl)methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 18776182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).