N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide

C25H28F3N3O5S — CID 22350941

About N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide

N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide (PubChem CID 22350941) has the molecular formula C25H28F3N3O5S and a molecular weight of 539.58 g/mol. Its IUPAC name is N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide.

Molecular Properties

• Compound Name: N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide
• PubChem CID: 22350941
• Molecular Formula: C25H28F3N3O5S
• Molecular Weight: 539.58 g/mol
• Exact Mass: 539.17
• IUPAC Name: N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide
• SMILES: COCC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(OC)cc1OC
• InChI: InChI=1S/C25H28F3N3O5S/c1-33-15-23(32)29-11-4-12-31-21(17-5-8-19(9-6-17)36-25(26,27)28)16-37-24(31)30-14-18-7-10-20(34-2)13-22(18)35-3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,29,32)/b30-24-
• InChIKey: HNNJEZSIURRYJR-KRUMMXJUSA-N
• XLogP: 4.39
• TPSA: 83.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.58
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiaz_ene_A(128)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide?

The IUPAC name of N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide (CID 22350941) is N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide.

What is the SMILES notation for N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide?

The canonical SMILES for N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide is COCC(=O)NCCCn1c(-c2ccc(OC(F)(F)F)cc2)cs/c1=N\Cc1ccc(OC)cc1OC.

What is the InChIKey of N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide?

The InChIKey is HNNJEZSIURRYJR-KRUMMXJUSA-N. The full InChI is InChI=1S/C25H28F3N3O5S/c1-33-15-23(32)29-11-4-12-31-21(17-5-8-19(9-6-17)36-25(26,27)28)16-37-24(31)30-14-18-7-10-20(34-2)13-22(18)35-3/h5-10,13,16H,4,11-12,14-15H2,1-3H3,(H,29,32)/b30-24-.

What are the key properties of N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide?

N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide has a molecular weight of 539.58 g/mol, XLogP of 4.39, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[(2,4-dimethoxyphenyl)methylimino]-4-[4-(trifluoromethoxy)phenyl]-1,3-thiazol-3-yl]propyl]-2-methoxyacetamide is sourced from PubChem (CID 22350941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).