N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride

C24H27ClN4O3S — CID 44928677

About N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride

N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride (PubChem CID 44928677) has the molecular formula C24H27ClN4O3S and a molecular weight of 487.03 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
• PubChem CID: 44928677
• Molecular Formula: C24H27ClN4O3S
• Molecular Weight: 487.03 g/mol
• Exact Mass: 486.15
• IUPAC Name: N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride
• SMILES: Cc1cc2nc(N(CCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2cc1C.Cl
• InChI: InChI=1S/C24H26N4O3S.ClH/c1-15-12-19-20(13-16(15)2)32-24(25-19)27(11-10-26(3)4)23(31)17-6-5-7-18(14-17)28-21(29)8-9-22(28)30;/h5-7,12-14H,8-11H2,1-4H3;1H
• InChIKey: HCFIWEHLKWGFPL-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 73.82 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.03
LogP ≤ 5	4.20
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]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride?

The IUPAC name of N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride (CID 44928677) is N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride.

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

The canonical SMILES for N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride is Cc1cc2nc(N(CCN(C)C)C(=O)c3cccc(N4C(=O)CCC4=O)c3)sc2cc1C.Cl.

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

The InChIKey is HCFIWEHLKWGFPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S.ClH/c1-15-12-19-20(13-16(15)2)32-24(25-19)27(11-10-26(3)4)23(31)17-6-5-7-18(14-17)28-21(29)8-9-22(28)30;/h5-7,12-14H,8-11H2,1-4H3;1H.

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

N-[2-(dimethylamino)ethyl]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride has a molecular weight of 487.03 g/mol, XLogP of 4.20, 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]-N-(5,6-dimethyl-1,3-benzothiazol-2-yl)-3-(2,5-dioxopyrrolidin-1-yl)benzamide;hydrochloride is sourced from PubChem (CID 44928677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).