N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide

C21H17ClF3N3O2S — CID 26843117

About N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide

N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide (PubChem CID 26843117) has the molecular formula C21H17ClF3N3O2S and a molecular weight of 467.90 g/mol. Its IUPAC name is N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide.

Molecular Properties

• Compound Name: N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide
• PubChem CID: 26843117
• Molecular Formula: C21H17ClF3N3O2S
• Molecular Weight: 467.90 g/mol
• Exact Mass: 467.07
• IUPAC Name: N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide
• SMILES: Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C21H17ClF3N3O2S/c1-12-2-7-15(22)10-17(12)28-19(30)18(29)26-9-8-16-11-31-20(27-16)13-3-5-14(6-4-13)21(23,24)25/h2-7,10-11H,8-9H2,1H3,(H,26,29)(H,28,30)
• InChIKey: AICWYVDHWLOKHT-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.90
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide?

The IUPAC name of N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide (CID 26843117) is N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide.

What is the SMILES notation for N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide?

The canonical SMILES for N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide is Cc1ccc(Cl)cc1NC(=O)C(=O)NCCc1csc(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide?

The InChIKey is AICWYVDHWLOKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N3O2S/c1-12-2-7-15(22)10-17(12)28-19(30)18(29)26-9-8-16-11-31-20(27-16)13-3-5-14(6-4-13)21(23,24)25/h2-7,10-11H,8-9H2,1H3,(H,26,29)(H,28,30).

What are the key properties of N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide?

N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide has a molecular weight of 467.90 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N'-(5-chloro-2-methylphenyl)-N-[2-[2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethyl]oxamide is sourced from PubChem (CID 26843117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).