5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

C26H24FN5O3S — CID 30674675

About 5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol

5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30674675) has the molecular formula C26H24FN5O3S and a molecular weight of 505.58 g/mol. Its IUPAC name is 5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30674675
• Molecular Formula: C26H24FN5O3S
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.16
• IUPAC Name: 5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: COc1ccc(N2CCN([C@H](c3ccccc3F)c3sc4nc(-c5ccco5)nn4c3O)CC2)cc1
• InChI: InChI=1S/C26H24FN5O3S/c1-34-18-10-8-17(9-11-18)30-12-14-31(15-13-30)22(19-5-2-3-6-20(19)27)23-25(33)32-26(36-23)28-24(29-32)21-7-4-16-35-21/h2-11,16,22,33H,12-15H2,1H3/t22-/m1/s1
• InChIKey: AAZOOXNHPBGKLL-JOCHJYFZSA-N
• XLogP: 4.82
• TPSA: 79.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The IUPAC name of 5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30674675) is 5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is COc1ccc(N2CCN([C@H](c3ccccc3F)c3sc4nc(-c5ccco5)nn4c3O)CC2)cc1.

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

The InChIKey is AAZOOXNHPBGKLL-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H24FN5O3S/c1-34-18-10-8-17(9-11-18)30-12-14-31(15-13-30)22(19-5-2-3-6-20(19)27)23-25(33)32-26(36-23)28-24(29-32)21-7-4-16-35-21/h2-11,16,22,33H,12-15H2,1H3/t22-/m1/s1.

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

5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 505.58 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(2-fluorophenyl)-[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30674675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).