2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

C23H26BrN3O3S — CID 29071009

About 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide

2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 29071009) has the molecular formula C23H26BrN3O3S and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 29071009
• Molecular Formula: C23H26BrN3O3S
• Molecular Weight: 504.45 g/mol
• Exact Mass: 503.09
• IUPAC Name: 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: CCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3Br)sc2c1
• InChI: InChI=1S/C23H26BrN3O3S/c1-2-30-17-8-9-20-21(16-17)31-23(25-20)27(11-5-10-26-12-14-29-15-13-26)22(28)18-6-3-4-7-19(18)24/h3-4,6-9,16H,2,5,10-15H2,1H3
• InChIKey: GABAAPYYBHCBNZ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.45
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The IUPAC name of 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide (CID 29071009) is 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide.

What is the SMILES notation for 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The canonical SMILES for 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is CCOc1ccc2nc(N(CCCN3CCOCC3)C(=O)c3ccccc3Br)sc2c1.

What is the InChIKey of 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

The InChIKey is GABAAPYYBHCBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O3S/c1-2-30-17-8-9-20-21(16-17)31-23(25-20)27(11-5-10-26-12-14-29-15-13-26)22(28)18-6-3-4-7-19(18)24/h3-4,6-9,16H,2,5,10-15H2,1H3.

What are the key properties of 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide?

2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 504.45 g/mol, XLogP of 4.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 29071009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).