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

C24H24F2N4OS — CID 30483006

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

5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30483006) has the molecular formula C24H24F2N4OS and a molecular weight of 454.55 g/mol. Its IUPAC name is 5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)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)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30483006
• Molecular Formula: C24H24F2N4OS
• Molecular Weight: 454.55 g/mol
• Exact Mass: 454.16
• IUPAC Name: 5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
• InChI: InChI=1S/C24H24F2N4OS/c1-15-27-24-30(28-15)23(31)22(32-24)21(18-7-8-19(25)20(26)14-18)29-11-9-17(10-12-29)13-16-5-3-2-4-6-16/h2-8,14,17,21,31H,9-13H2,1H3/t21-/m0/s1
• InChIKey: UJURDDIPJPXNRI-NRFANRHFSA-N
• XLogP: 5.13
• TPSA: 53.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.55
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)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)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30483006) is 5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)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)-(3,4-difluorophenyl)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)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1.

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

The InChIKey is UJURDDIPJPXNRI-NRFANRHFSA-N. The full InChI is InChI=1S/C24H24F2N4OS/c1-15-27-24-30(28-15)23(31)22(32-24)21(18-7-8-19(25)20(26)14-18)29-11-9-17(10-12-29)13-16-5-3-2-4-6-16/h2-8,14,17,21,31H,9-13H2,1H3/t21-/m0/s1.

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

5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 454.55 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4-benzylpiperidin-1-yl)-(3,4-difluorophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30483006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).