N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride

C20H27ClN4O4S — CID 44894403

About N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride

N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride (PubChem CID 44894403) has the molecular formula C20H27ClN4O4S and a molecular weight of 454.98 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• PubChem CID: 44894403
• Molecular Formula: C20H27ClN4O4S
• Molecular Weight: 454.98 g/mol
• Exact Mass: 454.14
• IUPAC Name: N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride
• SMILES: CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(OC)cc2s1.Cl
• InChI: InChI=1S/C20H26N4O4S.ClH/c1-4-22(5-2)10-11-23(19(27)13-24-17(25)8-9-18(24)26)20-21-15-7-6-14(28-3)12-16(15)29-20;/h6-7,12H,4-5,8-11,13H2,1-3H3;1H
• InChIKey: ZBJOIOFQUBQTAI-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-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride?

The IUPAC name of N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride (CID 44894403) is N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride.

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

The canonical SMILES for N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride is CCN(CC)CCN(C(=O)CN1C(=O)CCC1=O)c1nc2ccc(OC)cc2s1.Cl.

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

The InChIKey is ZBJOIOFQUBQTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4S.ClH/c1-4-22(5-2)10-11-23(19(27)13-24-17(25)8-9-18(24)26)20-21-15-7-6-14(28-3)12-16(15)29-20;/h6-7,12H,4-5,8-11,13H2,1-3H3;1H.

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

N-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-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-[2-(diethylamino)ethyl]-2-(2,5-dioxopyrrolidin-1-yl)-N-(6-methoxy-1,3-benzothiazol-2-yl)acetamide;hydrochloride is sourced from PubChem (CID 44894403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).