5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

C19H22BrN3OS2 — CID 41348305

About 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide

5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (PubChem CID 41348305) has the molecular formula C19H22BrN3OS2 and a molecular weight of 452.44 g/mol. Its IUPAC name is 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
• PubChem CID: 41348305
• Molecular Formula: C19H22BrN3OS2
• Molecular Weight: 452.44 g/mol
• Exact Mass: 451.04
• IUPAC Name: 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide
• SMILES: Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)sc2c1
• InChI: InChI=1S/C19H22BrN3OS2/c1-12-10-13(2)17-15(11-12)26-19(21-17)23(9-5-8-22(3)4)18(24)14-6-7-16(20)25-14/h6-7,10-11H,5,8-9H2,1-4H3
• InChIKey: VWNWZFLTBZNUJQ-UHFFFAOYSA-N
• XLogP: 5.34
• 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	452.44
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide (CID 41348305) is 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide.

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

The canonical SMILES for 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is Cc1cc(C)c2nc(N(CCCN(C)C)C(=O)c3ccc(Br)s3)sc2c1.

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

The InChIKey is VWNWZFLTBZNUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3OS2/c1-12-10-13(2)17-15(11-12)26-19(21-17)23(9-5-8-22(3)4)18(24)14-6-7-16(20)25-14/h6-7,10-11H,5,8-9H2,1-4H3.

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

5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide has a molecular weight of 452.44 g/mol, XLogP of 5.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-N-[3-(dimethylamino)propyl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)thiophene-2-carboxamide is sourced from PubChem (CID 41348305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).