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

C20H20ClN5O2S — CID 30634095

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

5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30634095) has the molecular formula C20H20ClN5O2S and a molecular weight of 429.93 g/mol. Its IUPAC name is 5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30634095
• Molecular Formula: C20H20ClN5O2S
• Molecular Weight: 429.93 g/mol
• Exact Mass: 429.10
• IUPAC Name: 5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CN1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1
• InChI: InChI=1S/C20H20ClN5O2S/c1-24-8-10-25(11-9-24)16(13-4-6-14(21)7-5-13)17-19(27)26-20(29-17)22-18(23-26)15-3-2-12-28-15/h2-7,12,16,27H,8-11H2,1H3/t16-/m0/s1
• InChIKey: LIPMSUGRAFRPRI-INIZCTEOSA-N
• XLogP: 3.75
• TPSA: 70.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.93
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30634095) is 5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-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-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol?

The canonical SMILES for 5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CN1CCN([C@@H](c2ccc(Cl)cc2)c2sc3nc(-c4ccco4)nn3c2O)CC1.

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

The InChIKey is LIPMSUGRAFRPRI-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20ClN5O2S/c1-24-8-10-25(11-9-24)16(13-4-6-14(21)7-5-13)17-19(27)26-20(29-17)22-18(23-26)15-3-2-12-28-15/h2-7,12,16,27H,8-11H2,1H3/t16-/m0/s1.

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

5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 429.93 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(4-chlorophenyl)-(4-methylpiperazin-1-yl)methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30634095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).