5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

C18H21BrClN3OS2 — CID 44923452

About 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 44923452) has the molecular formula C18H21BrClN3OS2 and a molecular weight of 474.88 g/mol. Its IUPAC name is 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
• PubChem CID: 44923452
• Molecular Formula: C18H21BrClN3OS2
• Molecular Weight: 474.88 g/mol
• Exact Mass: 473.00
• IUPAC Name: 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
• SMILES: CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(Br)s3)sc2c1.Cl
• InChI: InChI=1S/C18H20BrN3OS2.ClH/c1-4-12-5-6-13-15(11-12)25-18(20-13)22(10-9-21(2)3)17(23)14-7-8-16(19)24-14;/h5-8,11H,4,9-10H2,1-3H3;1H
• InChIKey: XXLNLNWLSCKHHP-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.88
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The IUPAC name of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (CID 44923452) is 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The canonical SMILES for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is CCc1ccc2nc(N(CCN(C)C)C(=O)c3ccc(Br)s3)sc2c1.Cl.

What is the InChIKey of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The InChIKey is XXLNLNWLSCKHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3OS2.ClH/c1-4-12-5-6-13-15(11-12)25-18(20-13)22(10-9-21(2)3)17(23)14-7-8-16(19)24-14;/h5-8,11H,4,9-10H2,1-3H3;1H.

What are the key properties of 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 474.88 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(dimethylamino)ethyl]-N-(6-ethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44923452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).