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

C26H30N4O2S — CID 30482981

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

5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30482981) has the molecular formula C26H30N4O2S and a molecular weight of 462.62 g/mol. Its IUPAC name is 5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30482981
• Molecular Formula: C26H30N4O2S
• Molecular Weight: 462.62 g/mol
• Exact Mass: 462.21
• IUPAC Name: 5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C26H30N4O2S/c1-3-32-22-11-9-21(10-12-22)23(24-25(31)30-26(33-24)27-18(2)28-30)29-15-13-20(14-16-29)17-19-7-5-4-6-8-19/h4-12,20,23,31H,3,13-17H2,1-2H3/t23-/m0/s1
• InChIKey: FNBNPADASLEPQY-QHCPKHFHSA-N
• XLogP: 5.25
• TPSA: 62.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30482981) is 5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc([C@@H](c2sc3nc(C)nn3c2O)N2CCC(Cc3ccccc3)CC2)cc1.

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

The InChIKey is FNBNPADASLEPQY-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H30N4O2S/c1-3-32-22-11-9-21(10-12-22)23(24-25(31)30-26(33-24)27-18(2)28-30)29-15-13-20(14-16-29)17-19-7-5-4-6-8-19/h4-12,20,23,31H,3,13-17H2,1-2H3/t23-/m0/s1.

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

5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 462.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4-benzylpiperidin-1-yl)-(4-ethoxyphenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30482981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).