N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

C25H28BrN3O3S — CID 46106312

About N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide

N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106312) has the molecular formula C25H28BrN3O3S and a molecular weight of 530.49 g/mol. Its IUPAC name is N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 46106312
• Molecular Formula: C25H28BrN3O3S
• Molecular Weight: 530.49 g/mol
• Exact Mass: 529.10
• IUPAC Name: N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1ccc(C(C)C)c(OCc2nc(C(=O)NCCCNC(=O)c3ccc(Br)cc3)cs2)c1
• InChI: InChI=1S/C25H28BrN3O3S/c1-16(2)20-10-5-17(3)13-22(20)32-14-23-29-21(15-33-23)25(31)28-12-4-11-27-24(30)18-6-8-19(26)9-7-18/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,27,30)(H,28,31)
• InChIKey: QDDHBJHCOWSWIN-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.49
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
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-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide (CID 46106312) is N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is Cc1ccc(C(C)C)c(OCc2nc(C(=O)NCCCNC(=O)c3ccc(Br)cc3)cs2)c1.

What is the InChIKey of N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

The InChIKey is QDDHBJHCOWSWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN3O3S/c1-16(2)20-10-5-17(3)13-22(20)32-14-23-29-21(15-33-23)25(31)28-12-4-11-27-24(30)18-6-8-19(26)9-7-18/h5-10,13,15-16H,4,11-12,14H2,1-3H3,(H,27,30)(H,28,31).

What are the key properties of N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide?

N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 530.49 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-bromobenzoyl)amino]propyl]-2-[(5-methyl-2-propan-2-ylphenoxy)methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).