2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

C22H23N5O2S — CID 3939368

About 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide

2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (PubChem CID 3939368) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
• PubChem CID: 3939368
• Molecular Formula: C22H23N5O2S
• Molecular Weight: 421.53 g/mol
• Exact Mass: 421.16
• IUPAC Name: 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide
• SMILES: Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)c1
• InChI: InChI=1S/C22H23N5O2S/c1-13(2)18-10-5-14(3)11-19(18)29-12-20(28)23-17-8-6-16(7-9-17)21-26-27-15(4)24-25-22(27)30-21/h5-11,13H,12H2,1-4H3,(H,23,28)
• InChIKey: BSVUVAGVIMQMNO-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.53
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?

The IUPAC name of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide (CID 3939368) is 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide.

What is the SMILES notation for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?

The canonical SMILES for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is Cc1ccc(C(C)C)c(OCC(=O)Nc2ccc(-c3nn4c(C)nnc4s3)cc2)c1.

What is the InChIKey of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?

The InChIKey is BSVUVAGVIMQMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-13(2)18-10-5-14(3)11-19(18)29-12-20(28)23-17-8-6-16(7-9-17)21-26-27-15(4)24-25-22(27)30-21/h5-11,13H,12H2,1-4H3,(H,23,28).

What are the key properties of 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide?

2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide has a molecular weight of 421.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-methyl-2-propan-2-ylphenoxy)-N-[4-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]acetamide is sourced from PubChem (CID 3939368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).