2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C21H27N5O2S2 — CID 2744153

About 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 2744153) has the molecular formula C21H27N5O2S2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 2744153
• Molecular Formula: C21H27N5O2S2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.16
• IUPAC Name: 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: COCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1csc(C)n1
• InChI: InChI=1S/C21H27N5O2S2/c1-14(2)16-6-8-17(9-7-16)23-19(27)13-30-21-25-24-20(18-12-29-15(3)22-18)26(21)10-5-11-28-4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,23,27)
• InChIKey: IFGQIBHBGVKFBD-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 81.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	4.60
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-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 2744153) is 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is COCCCn1c(SCC(=O)Nc2ccc(C(C)C)cc2)nnc1-c1csc(C)n1.

What is the InChIKey of 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is IFGQIBHBGVKFBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2S2/c1-14(2)16-6-8-17(9-7-16)23-19(27)13-30-21-25-24-20(18-12-29-15(3)22-18)26(21)10-5-11-28-4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,23,27).

What are the key properties of 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?

2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 445.61 g/mol, XLogP of 4.60, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(3-methoxypropyl)-5-(2-methyl-1,3-thiazol-4-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 2744153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).