5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C23H26N4OS2 — CID 27280364

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

5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 27280364) has the molecular formula C23H26N4OS2 and a molecular weight of 438.62 g/mol. Its IUPAC name is 5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 27280364
• Molecular Formula: C23H26N4OS2
• Molecular Weight: 438.62 g/mol
• Exact Mass: 438.15
• IUPAC Name: 5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3cccs3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
• InChI: InChI=1S/C23H26N4OS2/c1-2-19-24-23-27(25-19)22(28)21(30-23)20(18-9-6-14-29-18)26-12-10-17(11-13-26)15-16-7-4-3-5-8-16/h3-9,14,17,20,28H,2,10-13,15H2,1H3/t20-/m0/s1
• InChIKey: FBFVPUKEYJJYTJ-FQEVSTJZSA-N
• XLogP: 5.16
• TPSA: 53.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.62
LogP ≤ 5	5.16
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)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 27280364) is 5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3cccs3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1.

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

The InChIKey is FBFVPUKEYJJYTJ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N4OS2/c1-2-19-24-23-27(25-19)22(28)21(30-23)20(18-9-6-14-29-18)26-12-10-17(11-13-26)15-16-7-4-3-5-8-16/h3-9,14,17,20,28H,2,10-13,15H2,1H3/t20-/m0/s1.

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

5-[(S)-(4-benzylpiperidin-1-yl)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 438.62 g/mol, XLogP of 5.16, 6 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)-thiophen-2-ylmethyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 27280364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).