4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one

C22H22N4O4S — CID 154839927

About 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one

4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one (PubChem CID 154839927) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one.

Molecular Properties

• Compound Name: 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one
• PubChem CID: 154839927
• Molecular Formula: C22H22N4O4S
• Molecular Weight: 438.51 g/mol
• Exact Mass: 438.14
• IUPAC Name: 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one
• SMILES: CN1C(=O)CN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc21
• InChI: InChI=1S/C22H22N4O4S/c1-24-17-7-3-4-8-18(17)26(14-20(24)27)22(28)15-10-12-25(13-11-15)21-16-6-2-5-9-19(16)31(29,30)23-21/h2-9,15H,10-14H2,1H3
• InChIKey: NURIGIGUGWYKJE-UHFFFAOYSA-N
• XLogP: 1.86
• TPSA: 90.36 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.51
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one?

The IUPAC name of 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one (CID 154839927) is 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one.

What is the SMILES notation for 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one?

The canonical SMILES for 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one is CN1C(=O)CN(C(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c2ccccc21.

What is the InChIKey of 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one?

The InChIKey is NURIGIGUGWYKJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-24-17-7-3-4-8-18(17)26(14-20(24)27)22(28)15-10-12-25(13-11-15)21-16-6-2-5-9-19(16)31(29,30)23-21/h2-9,15H,10-14H2,1H3.

What are the key properties of 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one?

4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one has a molecular weight of 438.51 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carbonyl]-1-methyl-3H-quinoxalin-2-one is sourced from PubChem (CID 154839927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).