N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C20H27ClN4O4S — CID 16799131

About N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 16799131) has the molecular formula C20H27ClN4O4S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 16799131
• Molecular Formula: C20H27ClN4O4S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.14
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CCOc1cccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)CCC3=O)nc12.Cl
• InChI: InChI=1S/C20H26N4O4S.ClH/c1-4-28-14-7-5-8-15-19(14)21-20(29-15)23(12-6-11-22(2)3)18(27)13-24-16(25)9-10-17(24)26;/h5,7-8H,4,6,9-13H2,1-3H3;1H
• InChIKey: RLDFPHUKHXTLNX-UHFFFAOYSA-N
• XLogP: 2.55
• TPSA: 83.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.98
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 16799131) is N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCOc1cccc2sc(N(CCCN(C)C)C(=O)CN3C(=O)CCC3=O)nc12.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is RLDFPHUKHXTLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S.ClH/c1-4-28-14-7-5-8-15-19(14)21-20(29-15)23(12-6-11-22(2)3)18(27)13-24-16(25)9-10-17(24)26;/h5,7-8H,4,6,9-13H2,1-3H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 454.98 g/mol, XLogP of 2.55, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 16799131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).