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

C18H21BrClN3O2S2 — CID 16808846

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

5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (PubChem CID 16808846) has the molecular formula C18H21BrClN3O2S2 and a molecular weight of 490.88 g/mol. Its IUPAC name is 5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
• PubChem CID: 16808846
• Molecular Formula: C18H21BrClN3O2S2
• Molecular Weight: 490.88 g/mol
• Exact Mass: 488.99
• IUPAC Name: 5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride
• SMILES: COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1.Cl
• InChI: InChI=1S/C18H20BrN3O2S2.ClH/c1-21(2)9-4-10-22(17(23)15-7-8-16(19)25-15)18-20-13-11-12(24-3)5-6-14(13)26-18;/h5-8,11H,4,9-10H2,1-3H3;1H
• InChIKey: VLDHYRJROCNFAW-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 45.67 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.88
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride (CID 16808846) is 5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride.

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

The canonical SMILES for 5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is COc1ccc2sc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)nc2c1.Cl.

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

The InChIKey is VLDHYRJROCNFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2S2.ClH/c1-21(2)9-4-10-22(17(23)15-7-8-16(19)25-15)18-20-13-11-12(24-3)5-6-14(13)26-18;/h5-8,11H,4,9-10H2,1-3H3;1H.

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

5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride has a molecular weight of 490.88 g/mol, XLogP of 5.15, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-(dimethylamino)propyl]-N-(5-methoxy-1,3-benzothiazol-2-yl)thiophene-2-carboxamide;hydrochloride is sourced from PubChem (CID 16808846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).