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

C23H26BrN3O4S — CID 43999149

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

N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide (PubChem CID 43999149) has the molecular formula C23H26BrN3O4S and a molecular weight of 520.45 g/mol. Its IUPAC name is N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide.

Molecular Properties

• Compound Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
• PubChem CID: 43999149
• Molecular Formula: C23H26BrN3O4S
• Molecular Weight: 520.45 g/mol
• Exact Mass: 519.08
• IUPAC Name: N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide
• SMILES: COc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1OC
• InChI: InChI=1S/C23H26BrN3O4S/c1-29-19-7-4-16(14-20(19)30-2)22(28)27(9-3-8-26-10-12-31-13-11-26)23-25-18-6-5-17(24)15-21(18)32-23/h4-7,14-15H,3,8-13H2,1-2H3
• InChIKey: KVZQJBTYXMKFPW-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.45
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide (CID 43999149) is N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide.

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

The canonical SMILES for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide is COc1ccc(C(=O)N(CCCN2CCOCC2)c2nc3ccc(Br)cc3s2)cc1OC.

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

The InChIKey is KVZQJBTYXMKFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BrN3O4S/c1-29-19-7-4-16(14-20(19)30-2)22(28)27(9-3-8-26-10-12-31-13-11-26)23-25-18-6-5-17(24)15-21(18)32-23/h4-7,14-15H,3,8-13H2,1-2H3.

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

N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide has a molecular weight of 520.45 g/mol, XLogP of 4.45, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-1,3-benzothiazol-2-yl)-3,4-dimethoxy-N-(3-morpholin-4-ylpropyl)benzamide is sourced from PubChem (CID 43999149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).