N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide

C23H28BrN3O2S — CID 43964545

About N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide (PubChem CID 43964545) has the molecular formula C23H28BrN3O2S and a molecular weight of 490.47 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide
• PubChem CID: 43964545
• Molecular Formula: C23H28BrN3O2S
• Molecular Weight: 490.47 g/mol
• Exact Mass: 489.11
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide
• SMILES: CC(C)c1ccc(OCC(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1
• InChI: InChI=1S/C23H28BrN3O2S/c1-16(2)17-6-9-19(10-7-17)29-15-22(28)27(13-5-12-26(3)4)23-25-20-11-8-18(24)14-21(20)30-23/h6-11,14,16H,5,12-13,15H2,1-4H3
• InChIKey: WJMLOKIJXRECSL-UHFFFAOYSA-N
• XLogP: 5.55
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.47
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide?

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide (CID 43964545) is N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide.

What is the SMILES notation for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide?

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide is CC(C)c1ccc(OCC(=O)N(CCCN(C)C)c2nc3ccc(Br)cc3s2)cc1.

What is the InChIKey of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide?

The InChIKey is WJMLOKIJXRECSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BrN3O2S/c1-16(2)17-6-9-19(10-7-17)29-15-22(28)27(13-5-12-26(3)4)23-25-20-11-8-18(24)14-21(20)30-23/h6-11,14,16H,5,12-13,15H2,1-4H3.

What are the key properties of N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide?

N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide has a molecular weight of 490.47 g/mol, XLogP of 5.55, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]-2-(4-propan-2-ylphenoxy)acetamide is sourced from PubChem (CID 43964545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).