4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide

C23H23ClN4O2S — CID 18564628

About 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide

4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (PubChem CID 18564628) has the molecular formula C23H23ClN4O2S and a molecular weight of 454.98 g/mol. Its IUPAC name is 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.

Molecular Properties

• Compound Name: 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
• PubChem CID: 18564628
• Molecular Formula: C23H23ClN4O2S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.12
• IUPAC Name: 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide
• SMILES: CCCCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1
• InChI: InChI=1S/C23H23ClN4O2S/c1-2-3-14-30-20-10-6-17(7-11-20)22(29)25-13-12-19-15-31-23-26-21(27-28(19)23)16-4-8-18(24)9-5-16/h4-11,15H,2-3,12-14H2,1H3,(H,25,29)
• InChIKey: MLWHMWYWAIGWPL-UHFFFAOYSA-N
• XLogP: 5.26
• TPSA: 68.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?

The IUPAC name of 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide (CID 18564628) is 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide.

What is the SMILES notation for 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?

The canonical SMILES for 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is CCCCOc1ccc(C(=O)NCCc2csc3nc(-c4ccc(Cl)cc4)nn23)cc1.

What is the InChIKey of 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?

The InChIKey is MLWHMWYWAIGWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2S/c1-2-3-14-30-20-10-6-17(7-11-20)22(29)25-13-12-19-15-31-23-26-21(27-28(19)23)16-4-8-18(24)9-5-16/h4-11,15H,2-3,12-14H2,1H3,(H,25,29).

What are the key properties of 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide?

4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide has a molecular weight of 454.98 g/mol, XLogP of 5.26, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[2-[2-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-yl]ethyl]benzamide is sourced from PubChem (CID 18564628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).