[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

C22H25N3O5S — CID 42447697

About [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (PubChem CID 42447697) has the molecular formula C22H25N3O5S and a molecular weight of 443.53 g/mol. Its IUPAC name is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
• PubChem CID: 42447697
• Molecular Formula: C22H25N3O5S
• Molecular Weight: 443.53 g/mol
• Exact Mass: 443.15
• IUPAC Name: [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C)n1C
• InChI: InChI=1S/C22H25N3O5S/c1-14-12-18(15(2)24(14)3)19(26)13-30-22(27)16-8-10-25(11-9-16)21-17-6-4-5-7-20(17)31(28,29)23-21/h4-7,12,16H,8-11,13H2,1-3H3
• InChIKey: PDMYODRKAHEEJG-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 98.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.53
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?

The IUPAC name of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate (CID 42447697) is [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate.

What is the SMILES notation for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?

The canonical SMILES for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is Cc1cc(C(=O)COC(=O)C2CCN(C3=NS(=O)(=O)c4ccccc43)CC2)c(C)n1C.

What is the InChIKey of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?

The InChIKey is PDMYODRKAHEEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5S/c1-14-12-18(15(2)24(14)3)19(26)13-30-22(27)16-8-10-25(11-9-16)21-17-6-4-5-7-20(17)31(28,29)23-21/h4-7,12,16H,8-11,13H2,1-3H3.

What are the key properties of [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate?

[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate has a molecular weight of 443.53 g/mol, XLogP of 2.23, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl] 1-(1,1-dioxo-1,2-benzothiazol-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 42447697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).