2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C22H27BrClN3O3S — CID 44927192

About 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44927192) has the molecular formula C22H27BrClN3O3S and a molecular weight of 528.90 g/mol. Its IUPAC name is 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44927192
• Molecular Formula: C22H27BrClN3O3S
• Molecular Weight: 528.90 g/mol
• Exact Mass: 527.06
• IUPAC Name: 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccccc1Br)c1nc2c(OC)ccc(OC)c2s1.Cl
• InChI: InChI=1S/C22H26BrN3O3S.ClH/c1-5-25(6-2)13-14-26(21(27)15-9-7-8-10-16(15)23)22-24-19-17(28-3)11-12-18(29-4)20(19)30-22;/h7-12H,5-6,13-14H2,1-4H3;1H
• InChIKey: XEHQJESDRCSAQX-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.90
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44927192) is 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccccc1Br)c1nc2c(OC)ccc(OC)c2s1.Cl.

What is the InChIKey of 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is XEHQJESDRCSAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O3S.ClH/c1-5-25(6-2)13-14-26(21(27)15-9-7-8-10-16(15)23)22-24-19-17(28-3)11-12-18(29-4)20(19)30-22;/h7-12H,5-6,13-14H2,1-4H3;1H.

What are the key properties of 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 528.90 g/mol, XLogP of 5.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-N-[2-(diethylamino)ethyl]-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44927192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).