N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N4O5S — CID 651838

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 651838) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• PubChem CID: 651838
• Molecular Formula: C21H24N4O5S
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.15
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
• SMILES: COCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccoc1C
• InChI: InChI=1S/C21H24N4O5S/c1-14-16(6-9-28-14)20-23-24-21(25(20)7-3-8-27-2)31-13-19(26)22-15-4-5-17-18(12-15)30-11-10-29-17/h4-6,9,12H,3,7-8,10-11,13H2,1-2H3,(H,22,26)
• InChIKey: DKZQOTXBPSKGAJ-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 100.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 651838) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

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

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCCn1c(SCC(=O)Nc2ccc3c(c2)OCCO3)nnc1-c1ccoc1C.

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

The InChIKey is DKZQOTXBPSKGAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-14-16(6-9-28-14)20-23-24-21(25(20)7-3-8-27-2)31-13-19(26)22-15-4-5-17-18(12-15)30-11-10-29-17/h4-6,9,12H,3,7-8,10-11,13H2,1-2H3,(H,22,26).

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 444.51 g/mol, XLogP of 3.39, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[4-(3-methoxypropyl)-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 651838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).