N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide

C23H22N4O5S — CID 41347761

About N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide

N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide (PubChem CID 41347761) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
• PubChem CID: 41347761
• Molecular Formula: C23H22N4O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.13
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
• SMILES: CN(C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3
• InChI: InChI=1S/C23H22N4O5S/c1-25(2)8-5-9-26(23-24-16-10-17-18(32-13-31-17)11-19(16)33-23)20(28)12-27-21(29)14-6-3-4-7-15(14)22(27)30/h3-4,6-7,10-11H,5,8-9,12-13H2,1-2H3
• InChIKey: GGWHXJQRAFUWFV-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 92.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide (CID 41347761) is N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide is CN(C)CCCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2cc3c(cc2s1)OCO3.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide?

The InChIKey is GGWHXJQRAFUWFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-25(2)8-5-9-26(23-24-16-10-17-18(32-13-31-17)11-19(16)33-23)20(28)12-27-21(29)14-6-3-4-7-15(14)22(27)30/h3-4,6-7,10-11H,5,8-9,12-13H2,1-2H3.

What are the key properties of N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide?

N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide has a molecular weight of 466.52 g/mol, XLogP of 2.61, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-(1,3-dioxoisoindol-2-yl)-N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide is sourced from PubChem (CID 41347761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).