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

C23H22ClN5O2S — CID 108728436

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

N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide (PubChem CID 108728436) has the molecular formula C23H22ClN5O2S and a molecular weight of 467.98 g/mol. Its IUPAC name is N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide.

Molecular Properties

• Compound Name: N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide
• PubChem CID: 108728436
• Molecular Formula: C23H22ClN5O2S
• Molecular Weight: 467.98 g/mol
• Exact Mass: 467.12
• IUPAC Name: N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide
• SMILES: O=C(CCCCCNC(=O)c1ccccc1)Nc1nc2scc(-c3ccc(Cl)cc3)n2n1
• InChI: InChI=1S/C23H22ClN5O2S/c24-18-12-10-16(11-13-18)19-15-32-23-27-22(28-29(19)23)26-20(30)9-5-2-6-14-25-21(31)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,25,31)(H,26,28,30)
• InChIKey: DFHIIIJEHSENIZ-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 88.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.98
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
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 N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide?

The IUPAC name of N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide (CID 108728436) is N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide.

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

The canonical SMILES for N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide is O=C(CCCCCNC(=O)c1ccccc1)Nc1nc2scc(-c3ccc(Cl)cc3)n2n1.

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

The InChIKey is DFHIIIJEHSENIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O2S/c24-18-12-10-16(11-13-18)19-15-32-23-27-22(28-29(19)23)26-20(30)9-5-2-6-14-25-21(31)17-7-3-1-4-8-17/h1,3-4,7-8,10-13,15H,2,5-6,9,14H2,(H,25,31)(H,26,28,30).

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

N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide has a molecular weight of 467.98 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-(4-chlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]amino]-6-oxohexyl]benzamide is sourced from PubChem (CID 108728436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).