2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole

C21H15FN4O3S — CID 122194768

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole (PubChem CID 122194768) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole
• PubChem CID: 122194768
• Molecular Formula: C21H15FN4O3S
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.08
• IUPAC Name: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole
• SMILES: Fc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cn2)cn1
• InChI: InChI=1S/C21H15FN4O3S/c22-19-6-3-15(11-24-19)16-4-1-13(10-23-16)12-30-21-26-25-20(29-21)14-2-5-17-18(9-14)28-8-7-27-17/h1-6,9-11H,7-8,12H2
• InChIKey: DAGRWNTXGRKKBH-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 83.16 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole?

The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole (CID 122194768) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole?

The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole is Fc1ccc(-c2ccc(CSc3nnc(-c4ccc5c(c4)OCCO5)o3)cn2)cn1.

What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole?

The InChIKey is DAGRWNTXGRKKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c22-19-6-3-15(11-24-19)16-4-1-13(10-23-16)12-30-21-26-25-20(29-21)14-2-5-17-18(9-14)28-8-7-27-17/h1-6,9-11H,7-8,12H2.

What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole?

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole has a molecular weight of 422.44 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[[6-(6-fluoro-3-pyridinyl)-3-pyridinyl]methylsulfanyl]-1,3,4-oxadiazole is sourced from PubChem (CID 122194768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).