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

C20H25BrClN3OS2 — CID 44926873

About 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride

5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 44926873) has the molecular formula C20H25BrClN3OS2 and a molecular weight of 502.93 g/mol. Its IUPAC name is 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
• PubChem CID: 44926873
• Molecular Formula: C20H25BrClN3OS2
• Molecular Weight: 502.93 g/mol
• Exact Mass: 501.03
• IUPAC Name: 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(Br)s1)c1nc2c(C)cc(C)cc2s1.Cl
• InChI: InChI=1S/C20H24BrN3OS2.ClH/c1-5-23(6-2)9-10-24(19(25)15-7-8-17(21)26-15)20-22-18-14(4)11-13(3)12-16(18)27-20;/h7-8,11-12H,5-6,9-10H2,1-4H3;1H
• InChIKey: QVESIFLKYWJGMU-UHFFFAOYSA-N
• XLogP: 6.15
• TPSA: 36.44 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.93
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The IUPAC name of 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (CID 44926873) is 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

What is the SMILES notation for 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The canonical SMILES for 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(Br)s1)c1nc2c(C)cc(C)cc2s1.Cl.

What is the InChIKey of 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

The InChIKey is QVESIFLKYWJGMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3OS2.ClH/c1-5-23(6-2)9-10-24(19(25)15-7-8-17(21)26-15)20-22-18-14(4)11-13(3)12-16(18)27-20;/h7-8,11-12H,5-6,9-10H2,1-4H3;1H.

What are the key properties of 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride?

5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 502.93 g/mol, XLogP of 6.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[2-(diethylamino)ethyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 44926873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).