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

C26H36ClN3O3S — CID 44925212

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

4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (PubChem CID 44925212) has the molecular formula C26H36ClN3O3S and a molecular weight of 506.11 g/mol. Its IUPAC name is 4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• PubChem CID: 44925212
• Molecular Formula: C26H36ClN3O3S
• Molecular Weight: 506.11 g/mol
• Exact Mass: 505.22
• IUPAC Name: 4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride
• SMILES: CCCCOc1ccc(C(=O)N(CCN(CC)CC)c2nc3ccc(OCC)cc3s2)cc1.Cl
• InChI: InChI=1S/C26H35N3O3S.ClH/c1-5-9-18-32-21-12-10-20(11-13-21)25(30)29(17-16-28(6-2)7-3)26-27-23-15-14-22(31-8-4)19-24(23)33-26;/h10-15,19H,5-9,16-18H2,1-4H3;1H
• InChIKey: YIQIXTIYKJFONC-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.11
LogP ≤ 5	6.28
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-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride?

The IUPAC name of 4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride (CID 44925212) is 4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride.

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

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

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

The InChIKey is YIQIXTIYKJFONC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O3S.ClH/c1-5-9-18-32-21-12-10-20(11-13-21)25(30)29(17-16-28(6-2)7-3)26-27-23-15-14-22(31-8-4)19-24(23)33-26;/h10-15,19H,5-9,16-18H2,1-4H3;1H.

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

4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride has a molecular weight of 506.11 g/mol, XLogP of 6.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butoxy-N-[2-(diethylamino)ethyl]-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide;hydrochloride is sourced from PubChem (CID 44925212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).