[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

C18H21N3O7S2 — CID 55462849

About [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (PubChem CID 55462849) has the molecular formula C18H21N3O7S2 and a molecular weight of 455.51 g/mol. Its IUPAC name is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
• PubChem CID: 55462849
• Molecular Formula: C18H21N3O7S2
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.08
• IUPAC Name: [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
• SMILES: Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OCC(=O)NC(=O)c2cccs2)C1
• InChI: InChI=1S/C18H21N3O7S2/c1-11-16(12(2)28-20-11)30(25,26)21-7-3-5-13(9-21)18(24)27-10-15(22)19-17(23)14-6-4-8-29-14/h4,6,8,13H,3,5,7,9-10H2,1-2H3,(H,19,22,23)
• InChIKey: PPFOHOIRQXPDRL-UHFFFAOYSA-N
• XLogP: 1.25
• TPSA: 135.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?

The IUPAC name of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate (CID 55462849) is [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate.

What is the SMILES notation for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?

The canonical SMILES for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is Cc1noc(C)c1S(=O)(=O)N1CCCC(C(=O)OCC(=O)NC(=O)c2cccs2)C1.

What is the InChIKey of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?

The InChIKey is PPFOHOIRQXPDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S2/c1-11-16(12(2)28-20-11)30(25,26)21-7-3-5-13(9-21)18(24)27-10-15(22)19-17(23)14-6-4-8-29-14/h4,6,8,13H,3,5,7,9-10H2,1-2H3,(H,19,22,23).

What are the key properties of [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate?

[2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 1.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-(thiophene-2-carbonylamino)ethyl] 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate is sourced from PubChem (CID 55462849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).