2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide

C20H19FN4O5S — CID 87267562

About 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide

2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide (PubChem CID 87267562) has the molecular formula C20H19FN4O5S and a molecular weight of 446.46 g/mol. Its IUPAC name is 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide.

Molecular Properties

• Compound Name: 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide
• PubChem CID: 87267562
• Molecular Formula: C20H19FN4O5S
• Molecular Weight: 446.46 g/mol
• Exact Mass: 446.11
• IUPAC Name: 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide
• SMILES: COc1cc(C(SNc2ccc(-c3noc(C)n3)cc2)C(N)=O)c(F)c2c1OCCO2
• InChI: InChI=1S/C20H19FN4O5S/c1-10-23-20(24-30-10)11-3-5-12(6-4-11)25-31-18(19(22)26)13-9-14(27-2)16-17(15(13)21)29-8-7-28-16/h3-6,9,18,25H,7-8H2,1-2H3,(H2,22,26)
• InChIKey: YDUVPVLGBJQBNL-UHFFFAOYSA-N
• XLogP: 3.25
• TPSA: 121.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.46
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide?

The IUPAC name of 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide (CID 87267562) is 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide.

What is the SMILES notation for 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide?

The canonical SMILES for 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide is COc1cc(C(SNc2ccc(-c3noc(C)n3)cc2)C(N)=O)c(F)c2c1OCCO2.

What is the InChIKey of 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide?

The InChIKey is YDUVPVLGBJQBNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O5S/c1-10-23-20(24-30-10)11-3-5-12(6-4-11)25-31-18(19(22)26)13-9-14(27-2)16-17(15(13)21)29-8-7-28-16/h3-6,9,18,25H,7-8H2,1-2H3,(H2,22,26).

What are the key properties of 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide?

2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide has a molecular weight of 446.46 g/mol, XLogP of 3.25, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-fluoro-8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)anilino]sulfanylacetamide is sourced from PubChem (CID 87267562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).