2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide

C20H25N5O2S — CID 4000622

About 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide (PubChem CID 4000622) has the molecular formula C20H25N5O2S and a molecular weight of 399.52 g/mol. Its IUPAC name is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide
• PubChem CID: 4000622
• Molecular Formula: C20H25N5O2S
• Molecular Weight: 399.52 g/mol
• Exact Mass: 399.17
• IUPAC Name: 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide
• SMILES: CCCCCNC(=O)c1coc(CSc2nnc(C)n2-c2ccc(C)cc2)n1
• InChI: InChI=1S/C20H25N5O2S/c1-4-5-6-11-21-19(26)17-12-27-18(22-17)13-28-20-24-23-15(3)25(20)16-9-7-14(2)8-10-16/h7-10,12H,4-6,11,13H2,1-3H3,(H,21,26)
• InChIKey: WAPSMSKPQQWHOG-UHFFFAOYSA-N
• XLogP: 4.08
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.52
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide (CID 4000622) is 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide is CCCCCNC(=O)c1coc(CSc2nnc(C)n2-c2ccc(C)cc2)n1.

What is the InChIKey of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide?

The InChIKey is WAPSMSKPQQWHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2S/c1-4-5-6-11-21-19(26)17-12-27-18(22-17)13-28-20-24-23-15(3)25(20)16-9-7-14(2)8-10-16/h7-10,12H,4-6,11,13H2,1-3H3,(H,21,26).

What are the key properties of 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide?

2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide has a molecular weight of 399.52 g/mol, XLogP of 4.08, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 4000622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).