4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide

C23H25BrN2O3S — CID 19228725

About 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide

4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide (PubChem CID 19228725) has the molecular formula C23H25BrN2O3S and a molecular weight of 489.44 g/mol. Its IUPAC name is 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide.

Molecular Properties

• Compound Name: 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
• PubChem CID: 19228725
• Molecular Formula: C23H25BrN2O3S
• Molecular Weight: 489.44 g/mol
• Exact Mass: 488.08
• IUPAC Name: 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide
• SMILES: CCOc1ccc(-c2nc(NC(=O)CCCOc3ccc(C)cc3Br)sc2C)cc1
• InChI: InChI=1S/C23H25BrN2O3S/c1-4-28-18-10-8-17(9-11-18)22-16(3)30-23(26-22)25-21(27)6-5-13-29-20-12-7-15(2)14-19(20)24/h7-12,14H,4-6,13H2,1-3H3,(H,25,26,27)
• InChIKey: UEKFVWZOMJSNRX-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 60.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.44
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?

The IUPAC name of 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide (CID 19228725) is 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide.

What is the SMILES notation for 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?

The canonical SMILES for 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide is CCOc1ccc(-c2nc(NC(=O)CCCOc3ccc(C)cc3Br)sc2C)cc1.

What is the InChIKey of 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?

The InChIKey is UEKFVWZOMJSNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrN2O3S/c1-4-28-18-10-8-17(9-11-18)22-16(3)30-23(26-22)25-21(27)6-5-13-29-20-12-7-15(2)14-19(20)24/h7-12,14H,4-6,13H2,1-3H3,(H,25,26,27).

What are the key properties of 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide?

4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide has a molecular weight of 489.44 g/mol, XLogP of 6.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-bromo-4-methylphenoxy)-N-[4-(4-ethoxyphenyl)-5-methyl-1,3-thiazol-2-yl]butanamide is sourced from PubChem (CID 19228725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).