5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H22N4O2S — CID 7198922

About 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7198922) has the molecular formula C21H22N4O2S and a molecular weight of 394.50 g/mol. Its IUPAC name is 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7198922
• Molecular Formula: C21H22N4O2S
• Molecular Weight: 394.50 g/mol
• Exact Mass: 394.15
• IUPAC Name: 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1ccccc1[C@@H](c1sc2nc(C)nn2c1O)N(C)Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2S/c1-14-22-21-25(23-14)20(26)19(28-21)18(16-11-7-8-12-17(16)27-3)24(2)13-15-9-5-4-6-10-15/h4-12,18,26H,13H2,1-3H3/t18-/m0/s1
• InChIKey: MBJLUUSOPLWCBO-SFHVURJKSA-N
• XLogP: 4.03
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.50
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7198922) is 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

What is the SMILES notation for 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccccc1[C@@H](c1sc2nc(C)nn2c1O)N(C)Cc1ccccc1.

What is the InChIKey of 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The InChIKey is MBJLUUSOPLWCBO-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2S/c1-14-22-21-25(23-14)20(26)19(28-21)18(16-11-7-8-12-17(16)27-3)24(2)13-15-9-5-4-6-10-15/h4-12,18,26H,13H2,1-3H3/t18-/m0/s1.

What are the key properties of 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 394.50 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[benzyl(methyl)amino]-(2-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7198922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).