3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C22H27BrClN3OS — CID 44926851

About 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride

3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44926851) has the molecular formula C22H27BrClN3OS and a molecular weight of 496.90 g/mol. Its IUPAC name is 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44926851
• Molecular Formula: C22H27BrClN3OS
• Molecular Weight: 496.90 g/mol
• Exact Mass: 495.07
• IUPAC Name: 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2c(C)cc(C)cc2s1.Cl
• InChI: InChI=1S/C22H26BrN3OS.ClH/c1-5-25(6-2)10-11-26(21(27)17-8-7-9-18(23)14-17)22-24-20-16(4)12-15(3)13-19(20)28-22;/h7-9,12-14H,5-6,10-11H2,1-4H3;1H
• InChIKey: OPGDMBYBLBISCR-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 36.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.90
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44926851) is 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

What is the SMILES notation for 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The canonical SMILES for 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2c(C)cc(C)cc2s1.Cl.

What is the InChIKey of 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The InChIKey is OPGDMBYBLBISCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3OS.ClH/c1-5-25(6-2)10-11-26(21(27)17-8-7-9-18(23)14-17)22-24-20-16(4)12-15(3)13-19(20)28-22;/h7-9,12-14H,5-6,10-11H2,1-4H3;1H.

What are the key properties of 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 496.90 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).