2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide

C22H24N4O4S — CID 46810808

About 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (PubChem CID 46810808) has the molecular formula C22H24N4O4S and a molecular weight of 440.53 g/mol. Its IUPAC name is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
• PubChem CID: 46810808
• Molecular Formula: C22H24N4O4S
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.15
• IUPAC Name: 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide
• SMILES: Cc1cccc(OCCNC(=O)CSc2nnc(C3COc4ccccc4O3)n2C)c1
• InChI: InChI=1S/C22H24N4O4S/c1-15-6-5-7-16(12-15)28-11-10-23-20(27)14-31-22-25-24-21(26(22)2)19-13-29-17-8-3-4-9-18(17)30-19/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,23,27)
• InChIKey: BAMJXZPWODXXKW-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 87.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	1
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 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide?

The IUPAC name of 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide (CID 46810808) is 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide.

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

The canonical SMILES for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is Cc1cccc(OCCNC(=O)CSc2nnc(C3COc4ccccc4O3)n2C)c1.

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

The InChIKey is BAMJXZPWODXXKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S/c1-15-6-5-7-16(12-15)28-11-10-23-20(27)14-31-22-25-24-21(26(22)2)19-13-29-17-8-3-4-9-18(17)30-19/h3-9,12,19H,10-11,13-14H2,1-2H3,(H,23,27).

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

2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 2.92, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(3-methylphenoxy)ethyl]acetamide is sourced from PubChem (CID 46810808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).