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

C26H29N5O2S2 — CID 4029344

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

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide (PubChem CID 4029344) has the molecular formula C26H29N5O2S2 and a molecular weight of 507.69 g/mol. Its IUPAC name is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
• PubChem CID: 4029344
• Molecular Formula: C26H29N5O2S2
• Molecular Weight: 507.69 g/mol
• Exact Mass: 507.18
• IUPAC Name: 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide
• SMILES: CCCCCNC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2OC)n1
• InChI: InChI=1S/C26H29N5O2S2/c1-3-4-10-15-27-25(32)20-17-34-24(28-20)18-35-26-30-29-23(16-19-11-6-5-7-12-19)31(26)21-13-8-9-14-22(21)33-2/h5-9,11-14,17H,3-4,10,15-16,18H2,1-2H3,(H,27,32)
• InChIKey: IYUYONILLPKXNE-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.69
LogP ≤ 5	5.54
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-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide (CID 4029344) is 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide.

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

The canonical SMILES for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide is CCCCCNC(=O)c1csc(CSc2nnc(Cc3ccccc3)n2-c2ccccc2OC)n1.

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

The InChIKey is IYUYONILLPKXNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S2/c1-3-4-10-15-27-25(32)20-17-34-24(28-20)18-35-26-30-29-23(16-19-11-6-5-7-12-19)31(26)21-13-8-9-14-22(21)33-2/h5-9,11-14,17H,3-4,10,15-16,18H2,1-2H3,(H,27,32).

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

2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide has a molecular weight of 507.69 g/mol, XLogP of 5.54, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-benzyl-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-N-pentyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 4029344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).