5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C23H24FN5O2S — CID 30880626

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

5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30880626) has the molecular formula C23H24FN5O2S and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30880626
• Molecular Formula: C23H24FN5O2S
• Molecular Weight: 453.54 g/mol
• Exact Mass: 453.16
• IUPAC Name: 5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1
• InChI: InChI=1S/C23H24FN5O2S/c1-15-25-23-29(26-15)22(30)21(32-23)20(16-3-9-19(31-2)10-4-16)28-13-11-27(12-14-28)18-7-5-17(24)6-8-18/h3-10,20,30H,11-14H2,1-2H3/t20-/m0/s1
• InChIKey: GVDSWHOYJWTSLQ-FQEVSTJZSA-N
• XLogP: 3.86
• TPSA: 66.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.54
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30880626) is 5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCN(c3ccc(F)cc3)CC2)cc1.

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

The InChIKey is GVDSWHOYJWTSLQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24FN5O2S/c1-15-25-23-29(26-15)22(30)21(32-23)20(16-3-9-19(31-2)10-4-16)28-13-11-27(12-14-28)18-7-5-17(24)6-8-18/h3-10,20,30H,11-14H2,1-2H3/t20-/m0/s1.

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

5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 453.54 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[4-(4-fluorophenyl)piperazin-1-yl]-(4-methoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30880626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).