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

C23H25N5O2S2 — CID 4031171

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

2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide (PubChem CID 4031171) has the molecular formula C23H25N5O2S2 and a molecular weight of 467.62 g/mol. Its IUPAC name is 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
• PubChem CID: 4031171
• Molecular Formula: C23H25N5O2S2
• Molecular Weight: 467.62 g/mol
• Exact Mass: 467.14
• IUPAC Name: 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCCNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2C)n1
• InChI: InChI=1S/C23H25N5O2S2/c1-3-4-7-12-24-22(29)17-14-31-20(25-17)15-32-23-27-26-21(19-11-8-13-30-19)28(23)18-10-6-5-9-16(18)2/h5-6,8-11,13-14H,3-4,7,12,15H2,1-2H3,(H,24,29)
• InChIKey: LYMSEBIERVVCQP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 85.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.62
LogP ≤ 5	5.50
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-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide (CID 4031171) is 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide is CCCCCNC(=O)c1csc(CSc2nnc(-c3ccco3)n2-c2ccccc2C)n1.

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

The InChIKey is LYMSEBIERVVCQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S2/c1-3-4-7-12-24-22(29)17-14-31-20(25-17)15-32-23-27-26-21(19-11-8-13-30-19)28(23)18-10-6-5-9-16(18)2/h5-6,8-11,13-14H,3-4,7,12,15H2,1-2H3,(H,24,29).

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

2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide has a molecular weight of 467.62 g/mol, XLogP of 5.50, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-(furan-2-yl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4031171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).