2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide

C24H27N5O2S — CID 2977078

About 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide

2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide (PubChem CID 2977078) has the molecular formula C24H27N5O2S and a molecular weight of 449.58 g/mol. Its IUPAC name is 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide.

Molecular Properties

• Compound Name: 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
• PubChem CID: 2977078
• Molecular Formula: C24H27N5O2S
• Molecular Weight: 449.58 g/mol
• Exact Mass: 449.19
• IUPAC Name: 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide
• SMILES: CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)nn12
• InChI: InChI=1S/C24H27N5O2S/c1-6-20-26-27-23-29(20)28-22(32-23)16-8-7-15(2)19(13-16)25-21(30)14-31-18-11-9-17(10-12-18)24(3,4)5/h7-13H,6,14H2,1-5H3,(H,25,30)
• InChIKey: BGYHDQPENPCSJO-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.58
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-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide?

The IUPAC name of 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide (CID 2977078) is 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide.

What is the SMILES notation for 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide?

The canonical SMILES for 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide is CCc1nnc2sc(-c3ccc(C)c(NC(=O)COc4ccc(C(C)(C)C)cc4)c3)nn12.

What is the InChIKey of 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide?

The InChIKey is BGYHDQPENPCSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O2S/c1-6-20-26-27-23-29(20)28-22(32-23)16-8-7-15(2)19(13-16)25-21(30)14-31-18-11-9-17(10-12-18)24(3,4)5/h7-13H,6,14H2,1-5H3,(H,25,30).

What are the key properties of 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide?

2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide has a molecular weight of 449.58 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-tert-butylphenoxy)-N-[5-(3-ethyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)-2-methylphenyl]acetamide is sourced from PubChem (CID 2977078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).