N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide

C21H19FN4O3S — CID 41343839

About N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide

N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41343839) has the molecular formula C21H19FN4O3S and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41343839
• Molecular Formula: C21H19FN4O3S
• Molecular Weight: 426.47 g/mol
• Exact Mass: 426.12
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide
• SMILES: CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2c(F)cccc2s1
• InChI: InChI=1S/C21H19FN4O3S/c1-24(2)10-11-25(21-23-18-15(22)8-5-9-16(18)30-21)17(27)12-26-19(28)13-6-3-4-7-14(13)20(26)29/h3-9H,10-12H2,1-2H3
• InChIKey: UOULHVOQSOXRRU-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.47
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 41343839) is N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide is CN(C)CCN(C(=O)CN1C(=O)c2ccccc2C1=O)c1nc2c(F)cccc2s1.

What is the InChIKey of N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is UOULHVOQSOXRRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3S/c1-24(2)10-11-25(21-23-18-15(22)8-5-9-16(18)30-21)17(27)12-26-19(28)13-6-3-4-7-14(13)20(26)29/h3-9H,10-12H2,1-2H3.

What are the key properties of N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide?

N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 426.47 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41343839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).