N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C18H22ClFN4O3S — CID 16799049

About N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 16799049) has the molecular formula C18H22ClFN4O3S and a molecular weight of 428.92 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 16799049
• Molecular Formula: C18H22ClFN4O3S
• Molecular Weight: 428.92 g/mol
• Exact Mass: 428.11
• IUPAC Name: N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(F)cc2s1.Cl
• InChI: InChI=1S/C18H21FN4O3S.ClH/c1-21(2)8-3-9-22(17(26)11-23-15(24)6-7-16(23)25)18-20-13-5-4-12(19)10-14(13)27-18;/h4-5,10H,3,6-9,11H2,1-2H3;1H
• InChIKey: WYVMHUPZENETLR-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.92
LogP ≤ 5	2.29
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-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 16799049) is N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

What is the SMILES notation for N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The canonical SMILES for N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CN(C)CCCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(F)cc2s1.Cl.

What is the InChIKey of N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The InChIKey is WYVMHUPZENETLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O3S.ClH/c1-21(2)8-3-9-22(17(26)11-23-15(24)6-7-16(23)25)18-20-13-5-4-12(19)10-14(13)27-18;/h4-5,10H,3,6-9,11H2,1-2H3;1H.

What are the key properties of N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride has a molecular weight of 428.92 g/mol, XLogP of 2.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(dimethylamino)propyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 16799049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).