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

C24H25F2N5O2S — CID 30677861

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

5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677861) has the molecular formula C24H25F2N5O2S and a molecular weight of 485.56 g/mol. Its IUPAC name is 5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30677861
• Molecular Formula: C24H25F2N5O2S
• Molecular Weight: 485.56 g/mol
• Exact Mass: 485.17
• IUPAC Name: 5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccc(OC)cc4)CC3)c(O)n2n1
• InChI: InChI=1S/C24H25F2N5O2S/c1-3-20-27-24-31(28-20)23(32)22(34-24)21(15-4-9-18(25)19(26)14-15)30-12-10-29(11-13-30)16-5-7-17(33-2)8-6-16/h4-9,14,21,32H,3,10-13H2,1-2H3/t21-/m0/s1
• InChIKey: FZUYDQUBMPBDLA-NRFANRHFSA-N
• XLogP: 4.26
• TPSA: 66.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.56
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677861) is 5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCc1nc2sc([C@H](c3ccc(F)c(F)c3)N3CCN(c4ccc(OC)cc4)CC3)c(O)n2n1.

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

The InChIKey is FZUYDQUBMPBDLA-NRFANRHFSA-N. The full InChI is InChI=1S/C24H25F2N5O2S/c1-3-20-27-24-31(28-20)23(32)22(34-24)21(15-4-9-18(25)19(26)14-15)30-12-10-29(11-13-30)16-5-7-17(33-2)8-6-16/h4-9,14,21,32H,3,10-13H2,1-2H3/t21-/m0/s1.

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

5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 485.56 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(3,4-difluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).