N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide

C22H19ClFN5O3S — CID 18575074

About N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide

N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide (PubChem CID 18575074) has the molecular formula C22H19ClFN5O3S and a molecular weight of 487.94 g/mol. Its IUPAC name is N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide.

Molecular Properties

• Compound Name: N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide
• PubChem CID: 18575074
• Molecular Formula: C22H19ClFN5O3S
• Molecular Weight: 487.94 g/mol
• Exact Mass: 487.09
• IUPAC Name: N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide
• SMILES: COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccc(F)c(Cl)c4)c(C)n3n2)cc1
• InChI: InChI=1S/C22H19ClFN5O3S/c1-12-18(9-10-25-20(30)21(31)26-14-5-8-17(24)16(23)11-14)33-22-27-19(28-29(12)22)13-3-6-15(32-2)7-4-13/h3-8,11H,9-10H2,1-2H3,(H,25,30)(H,26,31)
• InChIKey: LINJPUZGLQCMRJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 97.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.94
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide?

The IUPAC name of N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide (CID 18575074) is N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide.

What is the SMILES notation for N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide?

The canonical SMILES for N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide is COc1ccc(-c2nc3sc(CCNC(=O)C(=O)Nc4ccc(F)c(Cl)c4)c(C)n3n2)cc1.

What is the InChIKey of N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide?

The InChIKey is LINJPUZGLQCMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3S/c1-12-18(9-10-25-20(30)21(31)26-14-5-8-17(24)16(23)11-14)33-22-27-19(28-29(12)22)13-3-6-15(32-2)7-4-13/h3-8,11H,9-10H2,1-2H3,(H,25,30)(H,26,31).

What are the key properties of N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide?

N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide has a molecular weight of 487.94 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(3-chloro-4-fluorophenyl)-N-[2-[2-(4-methoxyphenyl)-6-methyl-[1,3]thiazolo[3,2-b][1,2,4]triazol-5-yl]ethyl]oxamide is sourced from PubChem (CID 18575074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).