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

C22H22N4O3S — CID 41343593

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

N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (PubChem CID 41343593) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 41343593
• Molecular Formula: C22H22N4O3S
• Molecular Weight: 422.51 g/mol
• Exact Mass: 422.14
• IUPAC Name: N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide
• SMILES: Cc1cccc2sc(N(CCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc12
• InChI: InChI=1S/C22H22N4O3S/c1-14-7-6-10-17-19(14)23-22(30-17)25(12-11-24(2)3)18(27)13-26-20(28)15-8-4-5-9-16(15)21(26)29/h4-10H,11-13H2,1-3H3
• InChIKey: QJMQJVQEJIIZDK-UHFFFAOYSA-N
• XLogP: 2.80
• 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	422.51
LogP ≤ 5	2.80
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-methyl-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide (CID 41343593) is N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide is Cc1cccc2sc(N(CCN(C)C)C(=O)CN3C(=O)c4ccccc4C3=O)nc12.

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

The InChIKey is QJMQJVQEJIIZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-14-7-6-10-17-19(14)23-22(30-17)25(12-11-24(2)3)18(27)13-26-20(28)15-8-4-5-9-16(15)21(26)29/h4-10H,11-13H2,1-3H3.

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

N-[2-(dimethylamino)ethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(4-methyl-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 422.51 g/mol, XLogP of 2.80, 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-methyl-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 41343593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).