3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide

C24H27BrN2O5S — CID 46009530

About 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide

3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide (PubChem CID 46009530) has the molecular formula C24H27BrN2O5S and a molecular weight of 535.46 g/mol. Its IUPAC name is 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
• PubChem CID: 46009530
• Molecular Formula: C24H27BrN2O5S
• Molecular Weight: 535.46 g/mol
• Exact Mass: 534.08
• IUPAC Name: 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide
• SMILES: COCCCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1cccc(Br)c1
• InChI: InChI=1S/C24H27BrN2O5S/c1-29-12-6-11-27(24(28)17-7-4-8-18(25)13-17)14-19-16-33-22(26-19)15-32-23-20(30-2)9-5-10-21(23)31-3/h4-5,7-10,13,16H,6,11-12,14-15H2,1-3H3
• InChIKey: LLVAZMGAQNOAOH-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 70.12 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.46
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?

The IUPAC name of 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide (CID 46009530) is 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide.

What is the SMILES notation for 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?

The canonical SMILES for 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide is COCCCN(Cc1csc(COc2c(OC)cccc2OC)n1)C(=O)c1cccc(Br)c1.

What is the InChIKey of 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?

The InChIKey is LLVAZMGAQNOAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27BrN2O5S/c1-29-12-6-11-27(24(28)17-7-4-8-18(25)13-17)14-19-16-33-22(26-19)15-32-23-20(30-2)9-5-10-21(23)31-3/h4-5,7-10,13,16H,6,11-12,14-15H2,1-3H3.

What are the key properties of 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide?

3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide has a molecular weight of 535.46 g/mol, XLogP of 5.18, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(3-methoxypropyl)benzamide is sourced from PubChem (CID 46009530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).