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

C28H30ClN3O3S — CID 44926380

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

4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (PubChem CID 44926380) has the molecular formula C28H30ClN3O3S and a molecular weight of 524.09 g/mol. Its IUPAC name is 4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride
• PubChem CID: 44926380
• Molecular Formula: C28H30ClN3O3S
• Molecular Weight: 524.09 g/mol
• Exact Mass: 523.17
• IUPAC Name: 4-benzyl-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(Cc2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl
• InChI: InChI=1S/C28H29N3O3S.ClH/c1-3-30(4-2)14-15-31(28-29-23-17-24-25(34-19-33-24)18-26(23)35-28)27(32)22-12-10-21(11-13-22)16-20-8-6-5-7-9-20;/h5-13,17-18H,3-4,14-16,19H2,1-2H3;1H
• InChIKey: PMWDHORYXZMOJO-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 54.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.09
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride (CID 44926380) is 4-benzyl-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-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride?

The canonical SMILES for 4-benzyl-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(Cc2ccccc2)cc1)c1nc2cc3c(cc2s1)OCO3.Cl.

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

The InChIKey is PMWDHORYXZMOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3S.ClH/c1-3-30(4-2)14-15-31(28-29-23-17-24-25(34-19-33-24)18-26(23)35-28)27(32)22-12-10-21(11-13-22)16-20-8-6-5-7-9-20;/h5-13,17-18H,3-4,14-16,19H2,1-2H3;1H.

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

4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride has a molecular weight of 524.09 g/mol, XLogP of 6.03, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-benzyl-N-[2-(diethylamino)ethyl]-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)benzamide;hydrochloride is sourced from PubChem (CID 44926380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).