4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

C24H32ClN3O3S — CID 44923050

About 4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride

4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44923050) has the molecular formula C24H32ClN3O3S and a molecular weight of 478.06 g/mol. Its IUPAC name is 4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44923050
• Molecular Formula: C24H32ClN3O3S
• Molecular Weight: 478.06 g/mol
• Exact Mass: 477.19
• IUPAC Name: 4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(OCC)cc3s2)cc1.Cl
• InChI: InChI=1S/C24H31N3O3S.ClH/c1-5-7-16-30-19-10-8-18(9-11-19)23(28)27(15-14-26(3)4)24-25-21-13-12-20(29-6-2)17-22(21)31-24;/h8-13,17H,5-7,14-16H2,1-4H3;1H
• InChIKey: DQGVIMSWXYGRED-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.06
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44923050) is 4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is CCCCOc1ccc(C(=O)N(CCN(C)C)c2nc3ccc(OCC)cc3s2)cc1.Cl.

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

The InChIKey is DQGVIMSWXYGRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S.ClH/c1-5-7-16-30-19-10-8-18(9-11-19)23(28)27(15-14-26(3)4)24-25-21-13-12-20(29-6-2)17-22(21)31-24;/h8-13,17H,5-7,14-16H2,1-4H3;1H.

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

4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 478.06 g/mol, XLogP of 5.50, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[2-(dimethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44923050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).