N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide

C21H18Cl2N4O3S — CID 108764912

About N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide

N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide (PubChem CID 108764912) has the molecular formula C21H18Cl2N4O3S and a molecular weight of 477.37 g/mol. Its IUPAC name is N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
• PubChem CID: 108764912
• Molecular Formula: C21H18Cl2N4O3S
• Molecular Weight: 477.37 g/mol
• Exact Mass: 476.05
• IUPAC Name: N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide
• SMILES: COc1ccc(OCCCC(=O)Nc2nc3scc(-c4cc(Cl)ccc4Cl)n3n2)cc1
• InChI: InChI=1S/C21H18Cl2N4O3S/c1-29-14-5-7-15(8-6-14)30-10-2-3-19(28)24-20-25-21-27(26-20)18(12-31-21)16-11-13(22)4-9-17(16)23/h4-9,11-12H,2-3,10H2,1H3,(H,24,26,28)
• InChIKey: QCNQFISPFHLBIE-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 77.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.37
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide?

The IUPAC name of N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide (CID 108764912) is N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide.

What is the SMILES notation for N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide?

The canonical SMILES for N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide is COc1ccc(OCCCC(=O)Nc2nc3scc(-c4cc(Cl)ccc4Cl)n3n2)cc1.

What is the InChIKey of N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide?

The InChIKey is QCNQFISPFHLBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O3S/c1-29-14-5-7-15(8-6-14)30-10-2-3-19(28)24-20-25-21-27(26-20)18(12-31-21)16-11-13(22)4-9-17(16)23/h4-9,11-12H,2-3,10H2,1H3,(H,24,26,28).

What are the key properties of N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide?

N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide has a molecular weight of 477.37 g/mol, XLogP of 5.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(2,5-dichlorophenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-2-yl]-4-(4-methoxyphenoxy)butanamide is sourced from PubChem (CID 108764912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).