4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

C19H18FN3O4S — CID 87390648

About 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid

4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (PubChem CID 87390648) has the molecular formula C19H18FN3O4S and a molecular weight of 403.44 g/mol. Its IUPAC name is 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
• PubChem CID: 87390648
• Molecular Formula: C19H18FN3O4S
• Molecular Weight: 403.44 g/mol
• Exact Mass: 403.10
• IUPAC Name: 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid
• SMILES: O=Cc1cccc(F)c1C1CC(c2csc(C3CCN(C(=O)O)CC3)n2)=NO1
• InChI: InChI=1S/C19H18FN3O4S/c20-13-3-1-2-12(9-24)17(13)16-8-14(22-27-16)15-10-28-18(21-15)11-4-6-23(7-5-11)19(25)26/h1-3,9-11,16H,4-8H2,(H,25,26)
• InChIKey: KFTMVWHENQRFIJ-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 92.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.44
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?

The IUPAC name of 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid (CID 87390648) is 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid.

What is the SMILES notation for 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?

The canonical SMILES for 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is O=Cc1cccc(F)c1C1CC(c2csc(C3CCN(C(=O)O)CC3)n2)=NO1.

What is the InChIKey of 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?

The InChIKey is KFTMVWHENQRFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O4S/c20-13-3-1-2-12(9-24)17(13)16-8-14(22-27-16)15-10-28-18(21-15)11-4-6-23(7-5-11)19(25)26/h1-3,9-11,16H,4-8H2,(H,25,26).

What are the key properties of 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid?

4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid has a molecular weight of 403.44 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[5-(2-fluoro-6-formylphenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 87390648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).