2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C21H29N5OS — CID 7294230

About 2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 7294230) has the molecular formula C21H29N5OS and a molecular weight of 399.56 g/mol. Its IUPAC name is 2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 7294230
• Molecular Formula: C21H29N5OS
• Molecular Weight: 399.56 g/mol
• Exact Mass: 399.21
• IUPAC Name: 2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(C)CC3)c(O)n2n1
• InChI: InChI=1S/C21H29N5OS/c1-5-17-22-21-26(23-17)20(27)19(28-21)18(25-12-10-24(4)11-13-25)16-8-6-15(7-9-16)14(2)3/h6-9,14,18,27H,5,10-13H2,1-4H3/t18-/m0/s1
• InChIKey: LXYYTZOWMMZQSJ-SFHVURJKSA-N
• XLogP: 3.52
• TPSA: 56.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.56
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 7294230) is 2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3ccc(C(C)C)cc3)N3CCN(C)CC3)c(O)n2n1.

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

The InChIKey is LXYYTZOWMMZQSJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H29N5OS/c1-5-17-22-21-26(23-17)20(27)19(28-21)18(25-12-10-24(4)11-13-25)16-8-6-15(7-9-16)14(2)3/h6-9,14,18,27H,5,10-13H2,1-4H3/t18-/m0/s1.

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

2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 399.56 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-5-[(S)-(4-methylpiperazin-1-yl)-(4-propan-2-ylphenyl)methyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 7294230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).