2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide

C22H26N4O2S2 — CID 46668904

About 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide

2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (PubChem CID 46668904) has the molecular formula C22H26N4O2S2 and a molecular weight of 442.61 g/mol. Its IUPAC name is 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
• PubChem CID: 46668904
• Molecular Formula: C22H26N4O2S2
• Molecular Weight: 442.61 g/mol
• Exact Mass: 442.15
• IUPAC Name: 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
• SMILES: CC(C)c1cccc(NC(=O)CSc2nnc(-c3cccs3)n2CC2CCCO2)c1
• InChI: InChI=1S/C22H26N4O2S2/c1-15(2)16-6-3-7-17(12-16)23-20(27)14-30-22-25-24-21(19-9-5-11-29-19)26(22)13-18-8-4-10-28-18/h3,5-7,9,11-12,15,18H,4,8,10,13-14H2,1-2H3,(H,23,27)
• InChIKey: LKJCGFHUACMPFY-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 69.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide (CID 46668904) is 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide.

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

The canonical SMILES for 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is CC(C)c1cccc(NC(=O)CSc2nnc(-c3cccs3)n2CC2CCCO2)c1.

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

The InChIKey is LKJCGFHUACMPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O2S2/c1-15(2)16-6-3-7-17(12-16)23-20(27)14-30-22-25-24-21(19-9-5-11-29-19)26(22)13-18-8-4-10-28-18/h3,5-7,9,11-12,15,18H,4,8,10,13-14H2,1-2H3,(H,23,27).

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

2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide has a molecular weight of 442.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(oxolan-2-ylmethyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 46668904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).