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

C27H27N3O3S — CID 43959896

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

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide (PubChem CID 43959896) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide
• PubChem CID: 43959896
• Molecular Formula: C27H27N3O3S
• Molecular Weight: 473.60 g/mol
• Exact Mass: 473.18
• IUPAC Name: N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide
• SMILES: CCN(CC)CCN(C(=O)c1ccc(-c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3
• InChI: InChI=1S/C27H27N3O3S/c1-3-29(4-2)14-15-30(27-28-22-16-23-24(33-18-32-23)17-25(22)34-27)26(31)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,16-17H,3-4,14-15,18H2,1-2H3
• InChIKey: DCIWQGZBJILZJU-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.60
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide (CID 43959896) is N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide is CCN(CC)CCN(C(=O)c1ccc(-c2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.

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

The InChIKey is DCIWQGZBJILZJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-3-29(4-2)14-15-30(27-28-22-16-23-24(33-18-32-23)17-25(22)34-27)26(31)21-12-10-20(11-13-21)19-8-6-5-7-9-19/h5-13,16-17H,3-4,14-15,18H2,1-2H3.

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

N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide has a molecular weight of 473.60 g/mol, XLogP of 5.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-4-phenylbenzamide is sourced from PubChem (CID 43959896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).