N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C22H21FN4O4S — CID 3592998

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3592998) has the molecular formula C22H21FN4O4S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 3592998
• Molecular Formula: C22H21FN4O4S
• Molecular Weight: 456.50 g/mol
• Exact Mass: 456.13
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C22H21FN4O4S/c1-2-9-27-20(13-31-17-6-3-15(23)4-7-17)25-26-22(27)32-14-21(28)24-16-5-8-18-19(12-16)30-11-10-29-18/h2-8,12H,1,9-11,13-14H2,(H,24,28)
• InChIKey: VSQVFDNJIAMNCW-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.50
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3592998) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(COc2ccc(F)cc2)nnc1SCC(=O)Nc1ccc2c(c1)OCCO2.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

The InChIKey is VSQVFDNJIAMNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O4S/c1-2-9-27-20(13-31-17-6-3-15(23)4-7-17)25-26-22(27)32-14-21(28)24-16-5-8-18-19(12-16)30-11-10-29-18/h2-8,12H,1,9-11,13-14H2,(H,24,28).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 456.50 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[5-[(4-fluorophenoxy)methyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3592998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).