3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

C23H28ClN3O4S — CID 44924072

About 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride

3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (PubChem CID 44924072) has the molecular formula C23H28ClN3O4S and a molecular weight of 478.01 g/mol. Its IUPAC name is 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• PubChem CID: 44924072
• Molecular Formula: C23H28ClN3O4S
• Molecular Weight: 478.01 g/mol
• Exact Mass: 477.15
• IUPAC Name: 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• SMILES: CCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)c1.Cl
• InChI: InChI=1S/C23H27N3O4S.ClH/c1-4-5-11-28-17-8-6-7-16(12-17)22(27)26(10-9-25(2)3)23-24-18-13-19-20(30-15-29-19)14-21(18)31-23;/h6-8,12-14H,4-5,9-11,15H2,1-3H3;1H
• InChIKey: GZCSYMNEEKQFEQ-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 64.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.01
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The IUPAC name of 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (CID 44924072) is 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

What is the SMILES notation for 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The canonical SMILES for 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is CCCCOc1cccc(C(=O)N(CCN(C)C)c2nc3cc4c(cc3s2)OCO4)c1.Cl.

What is the InChIKey of 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The InChIKey is GZCSYMNEEKQFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O4S.ClH/c1-4-5-11-28-17-8-6-7-16(12-17)22(27)26(10-9-25(2)3)23-24-18-13-19-20(30-15-29-19)14-21(18)31-23;/h6-8,12-14H,4-5,9-11,15H2,1-3H3;1H.

What are the key properties of 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride has a molecular weight of 478.01 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butoxy-N-[2-(dimethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 44924072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).