5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C24H27N5OS — CID 30675299

About 5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30675299) has the molecular formula C24H27N5OS and a molecular weight of 433.58 g/mol. Its IUPAC name is 5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30675299
• Molecular Formula: C24H27N5OS
• Molecular Weight: 433.58 g/mol
• Exact Mass: 433.19
• IUPAC Name: 5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C24H27N5OS/c1-17-8-10-20(11-9-17)21(22-23(30)29-24(31-22)25-18(2)26-29)28-14-12-27(13-15-28)16-19-6-4-3-5-7-19/h3-11,21,30H,12-16H2,1-2H3/t21-/m0/s1
• InChIKey: WPGYBSOVSLMYEU-NRFANRHFSA-N
• XLogP: 4.02
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.58
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30675299) is 5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1.

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

The InChIKey is WPGYBSOVSLMYEU-NRFANRHFSA-N. The full InChI is InChI=1S/C24H27N5OS/c1-17-8-10-20(11-9-17)21(22-23(30)29-24(31-22)25-18(2)26-29)28-14-12-27(13-15-28)16-19-6-4-3-5-7-19/h3-11,21,30H,12-16H2,1-2H3/t21-/m0/s1.

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

5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 433.58 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4-benzylpiperazin-1-yl)-(4-methylphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30675299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).