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

C25H29N5OS — CID 30677531

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

5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677531) has the molecular formula C25H29N5OS and a molecular weight of 447.61 g/mol. Its IUPAC name is 5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30677531
• Molecular Formula: C25H29N5OS
• Molecular Weight: 447.61 g/mol
• Exact Mass: 447.21
• IUPAC Name: 5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1
• InChI: InChI=1S/C25H29N5OS/c1-3-21-26-25-30(27-21)24(31)23(32-25)22(20-11-7-8-18(2)16-20)29-14-12-28(13-15-29)17-19-9-5-4-6-10-19/h4-11,16,22,31H,3,12-15,17H2,1-2H3/t22-/m1/s1
• InChIKey: SAIHMYVPWARTBN-JOCHJYFZSA-N
• XLogP: 4.27
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677531) is 5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@@H](c3cccc(C)c3)N3CCN(Cc4ccccc4)CC3)c(O)n2n1.

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

The InChIKey is SAIHMYVPWARTBN-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H29N5OS/c1-3-21-26-25-30(27-21)24(31)23(32-25)22(20-11-7-8-18(2)16-20)29-14-12-28(13-15-29)17-19-9-5-4-6-10-19/h4-11,16,22,31H,3,12-15,17H2,1-2H3/t22-/m1/s1.

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

5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 447.61 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(4-benzylpiperazin-1-yl)-(3-methylphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).