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

C25H28ClN5O2S — CID 30677648

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

5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (PubChem CID 30677648) has the molecular formula C25H28ClN5O2S and a molecular weight of 498.05 g/mol. Its IUPAC name is 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

Molecular Properties

• Compound Name: 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• PubChem CID: 30677648
• Molecular Formula: C25H28ClN5O2S
• Molecular Weight: 498.05 g/mol
• Exact Mass: 497.17
• IUPAC Name: 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
• SMILES: CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1
• InChI: InChI=1S/C25H28ClN5O2S/c1-3-21-27-25-31(28-21)24(32)23(34-25)22(17-8-10-20(11-9-17)33-4-2)30-14-12-29(13-15-30)19-7-5-6-18(26)16-19/h5-11,16,22,32H,3-4,12-15H2,1-2H3/t22-/m0/s1
• InChIKey: BLFXNPHGSHSASJ-QFIPXVFZSA-N
• XLogP: 5.02
• TPSA: 66.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.05
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol (CID 30677648) is 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol.

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

The canonical SMILES for 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is CCOc1ccc([C@@H](c2sc3nc(CC)nn3c2O)N2CCN(c3cccc(Cl)c3)CC2)cc1.

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

The InChIKey is BLFXNPHGSHSASJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H28ClN5O2S/c1-3-21-27-25-31(28-21)24(32)23(34-25)22(17-8-10-20(11-9-17)33-4-2)30-14-12-29(13-15-30)19-7-5-6-18(26)16-19/h5-11,16,22,32H,3-4,12-15H2,1-2H3/t22-/m0/s1.

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

5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol has a molecular weight of 498.05 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(S)-[4-(3-chlorophenyl)piperazin-1-yl]-(4-ethoxyphenyl)methyl]-2-ethyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol is sourced from PubChem (CID 30677648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).