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

C24H25BrN4OS — CID 30880314

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

5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30880314) has the molecular formula C24H25BrN4OS and a molecular weight of 497.46 g/mol. Its IUPAC name is 5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30880314
• Molecular Formula: C24H25BrN4OS
• Molecular Weight: 497.46 g/mol
• Exact Mass: 496.09
• IUPAC Name: 5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1
• InChI: InChI=1S/C24H25BrN4OS/c1-16-26-24-29(27-16)23(30)22(31-24)21(19-7-9-20(25)10-8-19)28-13-11-18(12-14-28)15-17-5-3-2-4-6-17/h2-10,18,21,30H,11-15H2,1H3/t21-/m1/s1
• InChIKey: QZBCRTCEKDULDB-OAQYLSRUSA-N
• XLogP: 5.61
• TPSA: 53.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.46
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30880314) is 5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Cc1nc2sc([C@@H](c3ccc(Br)cc3)N3CCC(Cc4ccccc4)CC3)c(O)n2n1.

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

The InChIKey is QZBCRTCEKDULDB-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H25BrN4OS/c1-16-26-24-29(27-16)23(30)22(31-24)21(19-7-9-20(25)10-8-19)28-13-11-18(12-14-28)15-17-5-3-2-4-6-17/h2-10,18,21,30H,11-15H2,1H3/t21-/m1/s1.

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

5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 497.46 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(4-benzylpiperidin-1-yl)-(4-bromophenyl)methyl]-2-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30880314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).