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

C26H31N5O2S — CID 30677571

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

5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677571) has the molecular formula C26H31N5O2S and a molecular weight of 477.63 g/mol. Its IUPAC name is 5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30677571
• Molecular Formula: C26H31N5O2S
• Molecular Weight: 477.63 g/mol
• Exact Mass: 477.22
• IUPAC Name: 5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C26H31N5O2S/c1-3-22-27-26-31(28-22)25(32)24(34-26)23(20-10-12-21(13-11-20)33-4-2)30-16-14-29(15-17-30)18-19-8-6-5-7-9-19/h5-13,23,32H,3-4,14-18H2,1-2H3/t23-/m0/s1
• InChIKey: KUXVAJQCQGQTBH-QHCPKHFHSA-N
• XLogP: 4.36
• TPSA: 66.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.63
LogP ≤ 5	4.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677571) is 5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[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-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(Cc3ccccc3)CC2)cc1.

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

The InChIKey is KUXVAJQCQGQTBH-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H31N5O2S/c1-3-22-27-26-31(28-22)25(32)24(34-26)23(20-10-12-21(13-11-20)33-4-2)30-16-14-29(15-17-30)18-19-8-6-5-7-9-19/h5-13,23,32H,3-4,14-18H2,1-2H3/t23-/m0/s1.

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

5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 477.63 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4-benzylpiperazin-1-yl)-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).