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

C21H22BrN3O3S — CID 41345761

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

3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide (PubChem CID 41345761) has the molecular formula C21H22BrN3O3S and a molecular weight of 476.40 g/mol. Its IUPAC name is 3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide.

Molecular Properties

• Compound Name: 3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
• PubChem CID: 41345761
• Molecular Formula: C21H22BrN3O3S
• Molecular Weight: 476.40 g/mol
• Exact Mass: 475.06
• IUPAC Name: 3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide
• SMILES: CCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2cc3c(cc2s1)OCO3
• InChI: InChI=1S/C21H22BrN3O3S/c1-3-24(4-2)8-9-25(20(26)14-6-5-7-15(22)10-14)21-23-16-11-17-18(28-13-27-17)12-19(16)29-21/h5-7,10-12H,3-4,8-9,13H2,1-2H3
• InChIKey: RFULPBSAVVMBSG-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.40
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide (CID 41345761) is 3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide.

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

The canonical SMILES for 3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide is CCN(CC)CCN(C(=O)c1cccc(Br)c1)c1nc2cc3c(cc2s1)OCO3.

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

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

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

3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide has a molecular weight of 476.40 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide is sourced from PubChem (CID 41345761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).