N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide

C24H28N2O3S — CID 2072382

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide (PubChem CID 2072382) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
• PubChem CID: 2072382
• Molecular Formula: C24H28N2O3S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.18
• IUPAC Name: N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide
• SMILES: COc1ccc(-c2csc(NC(=O)CCCOc3ccc(C(C)C)c(C)c3)n2)cc1
• InChI: InChI=1S/C24H28N2O3S/c1-16(2)21-12-11-20(14-17(21)3)29-13-5-6-23(27)26-24-25-22(15-30-24)18-7-9-19(28-4)10-8-18/h7-12,14-16H,5-6,13H2,1-4H3,(H,25,26,27)
• InChIKey: MYBACQRUFKXDQU-UHFFFAOYSA-N
• XLogP: 6.05
• 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	424.57
LogP ≤ 5	6.05
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 N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide?

The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide (CID 2072382) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide.

What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide?

The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide is COc1ccc(-c2csc(NC(=O)CCCOc3ccc(C(C)C)c(C)c3)n2)cc1.

What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide?

The InChIKey is MYBACQRUFKXDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16(2)21-12-11-20(14-17(21)3)29-13-5-6-23(27)26-24-25-22(15-30-24)18-7-9-19(28-4)10-8-18/h7-12,14-16H,5-6,13H2,1-4H3,(H,25,26,27).

What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide?

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide has a molecular weight of 424.57 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-(3-methyl-4-propan-2-ylphenoxy)butanamide is sourced from PubChem (CID 2072382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).