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

C21H23BrClN3O3S — CID 44926328

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

4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (PubChem CID 44926328) has the molecular formula C21H23BrClN3O3S and a molecular weight of 512.86 g/mol. Its IUPAC name is 4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• PubChem CID: 44926328
• Molecular Formula: C21H23BrClN3O3S
• Molecular Weight: 512.86 g/mol
• Exact Mass: 511.03
• IUPAC Name: 4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
• InChI: InChI=1S/C21H22BrN3O3S.ClH/c1-3-24(4-2)9-10-25(20(26)14-5-7-15(22)8-6-14)21-23-16-11-17-18(28-13-27-17)12-19(16)29-21;/h5-8,11-12H,3-4,9-10,13H2,1-2H3;1H
• InChIKey: JZJBARSMGMSICK-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.86
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (CID 44926328) is 4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

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

The canonical SMILES for 4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is CCN(CC)CCN(C(=O)c1ccc(Br)cc1)c1nc2cc3c(cc2s1)OCO3.Cl.

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

The InChIKey is JZJBARSMGMSICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrN3O3S.ClH/c1-3-24(4-2)9-10-25(20(26)14-5-7-15(22)8-6-14)21-23-16-11-17-18(28-13-27-17)12-19(16)29-21;/h5-8,11-12H,3-4,9-10,13H2,1-2H3;1H.

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

4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride has a molecular weight of 512.86 g/mol, XLogP of 5.20, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).