4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

C21H25BrClN3O3S — CID 44930767

About 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride

4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (PubChem CID 44930767) has the molecular formula C21H25BrClN3O3S and a molecular weight of 514.87 g/mol. Its IUPAC name is 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
• PubChem CID: 44930767
• Molecular Formula: C21H25BrClN3O3S
• Molecular Weight: 514.87 g/mol
• Exact Mass: 513.05
• IUPAC Name: 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride
• SMILES: COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)sc2cc1OC.Cl
• InChI: InChI=1S/C21H24BrN3O3S.ClH/c1-24(2)10-5-11-25(20(26)14-6-8-15(22)9-7-14)21-23-16-12-17(27-3)18(28-4)13-19(16)29-21;/h6-9,12-13H,5,10-11H2,1-4H3;1H
• InChIKey: CWXZXRVPUUSVKA-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.87
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The IUPAC name of 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride (CID 44930767) is 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride.

What is the SMILES notation for 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The canonical SMILES for 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is COc1cc2nc(N(CCCN(C)C)C(=O)c3ccc(Br)cc3)sc2cc1OC.Cl.

What is the InChIKey of 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

The InChIKey is CWXZXRVPUUSVKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O3S.ClH/c1-24(2)10-5-11-25(20(26)14-6-8-15(22)9-7-14)21-23-16-12-17(27-3)18(28-4)13-19(16)29-21;/h6-9,12-13H,5,10-11H2,1-4H3;1H.

What are the key properties of 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride?

4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride has a molecular weight of 514.87 g/mol, XLogP of 5.10, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-(5,6-dimethoxy-1,3-benzothiazol-2-yl)-N-[3-(dimethylamino)propyl]benzamide;hydrochloride is sourced from PubChem (CID 44930767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).