N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide

C24H27BrN2O2S — CID 19229213

About N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide (PubChem CID 19229213) has the molecular formula C24H27BrN2O2S and a molecular weight of 487.46 g/mol. Its IUPAC name is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide.

Molecular Properties

• Compound Name: N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide
• PubChem CID: 19229213
• Molecular Formula: C24H27BrN2O2S
• Molecular Weight: 487.46 g/mol
• Exact Mass: 486.10
• IUPAC Name: N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide
• SMILES: CCc1sc(NC(=O)CCCOc2ccc(C(C)C)cc2)nc1-c1ccc(Br)cc1
• InChI: InChI=1S/C24H27BrN2O2S/c1-4-21-23(18-7-11-19(25)12-8-18)27-24(30-21)26-22(28)6-5-15-29-20-13-9-17(10-14-20)16(2)3/h7-14,16H,4-6,15H2,1-3H3,(H,26,27,28)
• InChIKey: FYJDLILXZAVJFL-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 51.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.46
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide?

The IUPAC name of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide (CID 19229213) is N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide.

What is the SMILES notation for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide?

The canonical SMILES for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide is CCc1sc(NC(=O)CCCOc2ccc(C(C)C)cc2)nc1-c1ccc(Br)cc1.

What is the InChIKey of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide?

The InChIKey is FYJDLILXZAVJFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O2S/c1-4-21-23(18-7-11-19(25)12-8-18)27-24(30-21)26-22(28)6-5-15-29-20-13-9-17(10-14-20)16(2)3/h7-14,16H,4-6,15H2,1-3H3,(H,26,27,28).

What are the key properties of N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide?

N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide has a molecular weight of 487.46 g/mol, XLogP of 7.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromophenyl)-5-ethyl-1,3-thiazol-2-yl]-4-(4-propan-2-ylphenoxy)butanamide is sourced from PubChem (CID 19229213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).