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

C26H23Cl2N5O2S — CID 92762864

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

5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 92762864) has the molecular formula C26H23Cl2N5O2S and a molecular weight of 540.48 g/mol. Its IUPAC name is 5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 92762864
• Molecular Formula: C26H23Cl2N5O2S
• Molecular Weight: 540.48 g/mol
• Exact Mass: 539.09
• IUPAC Name: 5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: Oc1c([C@@H](c2ccc(Cl)cc2Cl)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12
• InChI: InChI=1S/C26H23Cl2N5O2S/c27-18-8-9-19(20(28)15-18)22(32-12-10-31(11-13-32)16-17-5-2-1-3-6-17)23-25(34)33-26(36-23)29-24(30-33)21-7-4-14-35-21/h1-9,14-15,22,34H,10-13,16H2/t22-/m1/s1
• InChIKey: UUAQGLNXIOCCDT-JOCHJYFZSA-N
• XLogP: 5.97
• TPSA: 70.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.48
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 92762864) is 5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)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)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is Oc1c([C@@H](c2ccc(Cl)cc2Cl)N2CCN(Cc3ccccc3)CC2)sc2nc(-c3ccco3)nn12.

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

The InChIKey is UUAQGLNXIOCCDT-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23Cl2N5O2S/c27-18-8-9-19(20(28)15-18)22(32-12-10-31(11-13-32)16-17-5-2-1-3-6-17)23-25(34)33-26(36-23)29-24(30-33)21-7-4-14-35-21/h1-9,14-15,22,34H,10-13,16H2/t22-/m1/s1.

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

5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 540.48 g/mol, XLogP of 5.97, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(R)-(4-benzylpiperazin-1-yl)-(2,4-dichlorophenyl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 92762864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).