1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide

C23H24N4O4S — CID 43013826

About 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (PubChem CID 43013826) has the molecular formula C23H24N4O4S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
• PubChem CID: 43013826
• Molecular Formula: C23H24N4O4S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.15
• IUPAC Name: 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide
• SMILES: O=C(Nc1ccccc1N1CCCC1=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1
• InChI: InChI=1S/C23H24N4O4S/c28-21-12-6-14-27(21)19-10-3-2-9-18(19)24-23(29)16-7-5-13-26(15-16)22-17-8-1-4-11-20(17)32(30,31)25-22/h1-4,8-11,16H,5-7,12-15H2,(H,24,29)
• InChIKey: CKHHKLHJHLBDCS-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 99.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?

The IUPAC name of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide (CID 43013826) is 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide.

What is the SMILES notation for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?

The canonical SMILES for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is O=C(Nc1ccccc1N1CCCC1=O)C1CCCN(C2=NS(=O)(=O)c3ccccc32)C1.

What is the InChIKey of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?

The InChIKey is CKHHKLHJHLBDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O4S/c28-21-12-6-14-27(21)19-10-3-2-9-18(19)24-23(29)16-7-5-13-26(15-16)22-17-8-1-4-11-20(17)32(30,31)25-22/h1-4,8-11,16H,5-7,12-15H2,(H,24,29).

What are the key properties of 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide?

1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide has a molecular weight of 452.54 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,1-dioxo-1,2-benzothiazol-3-yl)-N-[2-(2-oxopyrrolidin-1-yl)phenyl]piperidine-3-carboxamide is sourced from PubChem (CID 43013826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).