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

C22H23N5O3S — CID 17066400

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

N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 17066400) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
• PubChem CID: 17066400
• Molecular Formula: C22H23N5O3S
• Molecular Weight: 437.53 g/mol
• Exact Mass: 437.15
• IUPAC Name: N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
• SMILES: COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(C(C)C)cc1
• InChI: InChI=1S/C22H23N5O3S/c1-13(2)15-5-8-17(9-6-15)30-12-20(28)23-18-11-16(7-10-19(18)29-4)21-26-27-14(3)24-25-22(27)31-21/h5-11,13H,12H2,1-4H3,(H,23,28)
• InChIKey: VSJZJNKUWAGVIX-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 90.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.53
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 17066400) is N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide.

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

The canonical SMILES for N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide is COc1ccc(-c2nn3c(C)nnc3s2)cc1NC(=O)COc1ccc(C(C)C)cc1.

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

The InChIKey is VSJZJNKUWAGVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13(2)15-5-8-17(9-6-15)30-12-20(28)23-18-11-16(7-10-19(18)29-4)21-26-27-14(3)24-25-22(27)31-21/h5-11,13H,12H2,1-4H3,(H,23,28).

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

N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 437.53 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-methoxy-5-(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 17066400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).