2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

C24H31N5O3S — CID 46518966

About 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide

2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (PubChem CID 46518966) has the molecular formula C24H31N5O3S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
• PubChem CID: 46518966
• Molecular Formula: C24H31N5O3S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.21
• IUPAC Name: 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide
• SMILES: CC1CC(C)CN(c2nnc(SCC(=O)NCCOc3ccccc3)n2Cc2ccco2)C1
• InChI: InChI=1S/C24H31N5O3S/c1-18-13-19(2)15-28(14-18)23-26-27-24(29(23)16-21-9-6-11-31-21)33-17-22(30)25-10-12-32-20-7-4-3-5-8-20/h3-9,11,18-19H,10,12-17H2,1-2H3,(H,25,30)
• InChIKey: MFRWNWAOHMMEIG-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 85.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	3.69
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-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?

The IUPAC name of 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide (CID 46518966) is 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide.

What is the SMILES notation for 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?

The canonical SMILES for 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is CC1CC(C)CN(c2nnc(SCC(=O)NCCOc3ccccc3)n2Cc2ccco2)C1.

What is the InChIKey of 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?

The InChIKey is MFRWNWAOHMMEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3S/c1-18-13-19(2)15-28(14-18)23-26-27-24(29(23)16-21-9-6-11-31-21)33-17-22(30)25-10-12-32-20-7-4-3-5-8-20/h3-9,11,18-19H,10,12-17H2,1-2H3,(H,25,30).

What are the key properties of 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide?

2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide has a molecular weight of 469.61 g/mol, XLogP of 3.69, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(3,5-dimethylpiperidin-1-yl)-4-(furan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenoxyethyl)acetamide is sourced from PubChem (CID 46518966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).