4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C20H22BrClFN3OS — CID 44926100

About 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926100) has the molecular formula C20H22BrClFN3OS and a molecular weight of 486.84 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44926100
• Molecular Formula: C20H22BrClFN3OS
• Molecular Weight: 486.84 g/mol
• Exact Mass: 485.03
• IUPAC Name: 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(F)cccc2s1.Cl
• InChI: InChI=1S/C20H21BrFN3OS.ClH/c1-3-24(4-2)12-13-25(19(26)14-8-10-15(21)11-9-14)20-23-18-16(22)6-5-7-17(18)27-20;/h5-11H,3-4,12-13H2,1-2H3;1H
• InChIKey: BBGJYYLIHMQBSE-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.84
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926100) is 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2c(F)cccc2s1.Cl.

What is the InChIKey of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is BBGJYYLIHMQBSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN3OS.ClH/c1-3-24(4-2)12-13-25(19(26)14-8-10-15(21)11-9-14)20-23-18-16(22)6-5-7-17(18)27-20;/h5-11H,3-4,12-13H2,1-2H3;1H.

What are the key properties of 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 486.84 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-(diethylamino)ethyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).