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

C21H22ClN5O3S — CID 30631372

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

5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30631372) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is 5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)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-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30631372
• Molecular Formula: C21H22ClN5O3S
• Molecular Weight: 459.96 g/mol
• Exact Mass: 459.11
• IUPAC Name: 5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: OCCN1CCN([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1
• InChI: InChI=1S/C21H22ClN5O3S/c22-15-5-2-1-4-14(15)17(26-9-7-25(8-10-26)11-12-28)18-20(29)27-21(31-18)23-19(24-27)16-6-3-13-30-16/h1-6,13,17,28-29H,7-12H2/t17-/m0/s1
• InChIKey: GEBNFFYPHZXCLB-KRWDZBQOSA-N
• XLogP: 3.11
• TPSA: 90.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.96
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)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-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30631372) is 5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)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-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)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-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-2-(furan-2-yl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is OCCN1CCN([C@@H](c2ccccc2Cl)c2sc3nc(-c4ccco4)nn3c2O)CC1.

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

The InChIKey is GEBNFFYPHZXCLB-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c22-15-5-2-1-4-14(15)17(26-9-7-25(8-10-26)11-12-28)18-20(29)27-21(31-18)23-19(24-27)16-6-3-13-30-16/h1-6,13,17,28-29H,7-12H2/t17-/m0/s1.

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

5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)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 459.96 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-(2-chlorophenyl)-[4-(2-hydroxyethyl)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 30631372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).