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

C21H25BrClN3O2S — CID 44925880

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

3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925880) has the molecular formula C21H25BrClN3O2S and a molecular weight of 498.87 g/mol. Its IUPAC name is 3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925880
• Molecular Formula: C21H25BrClN3O2S
• Molecular Weight: 498.87 g/mol
• Exact Mass: 497.05
• IUPAC Name: 3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2c(OC)cccc2s1.Cl
• InChI: InChI=1S/C21H24BrN3O2S.ClH/c1-4-24(5-2)12-13-25(20(26)15-8-6-9-16(22)14-15)21-23-19-17(27-3)10-7-11-18(19)28-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H
• InChIKey: GFQLZGQLYFKUJS-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 45.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.87
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925880) is 3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2c(OC)cccc2s1.Cl.

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

The InChIKey is GFQLZGQLYFKUJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2S.ClH/c1-4-24(5-2)12-13-25(20(26)15-8-6-9-16(22)14-15)21-23-19-17(27-3)10-7-11-18(19)28-21;/h6-11,14H,4-5,12-13H2,1-3H3;1H.

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

3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 498.87 g/mol, XLogP of 5.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-(diethylamino)ethyl]-N-(4-methoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).