2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one

C20H17F3N2O2S — CID 4006570

About 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one

2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 4006570) has the molecular formula C20H17F3N2O2S and a molecular weight of 406.43 g/mol. Its IUPAC name is 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 4006570
• Molecular Formula: C20H17F3N2O2S
• Molecular Weight: 406.43 g/mol
• Exact Mass: 406.10
• IUPAC Name: 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCCCC2)SC1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1
• InChI: InChI=1S/C20H17F3N2O2S/c21-20(22,23)14-6-4-5-13(11-14)16-8-7-15(27-16)12-17-18(26)24-19(28-17)25-9-2-1-3-10-25/h4-8,11-12H,1-3,9-10H2
• InChIKey: VIISGLPHBCWZQS-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 45.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.43
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one (CID 4006570) is 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)SC1=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1.

What is the InChIKey of 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is VIISGLPHBCWZQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O2S/c21-20(22,23)14-6-4-5-13(11-14)16-8-7-15(27-16)12-17-18(26)24-19(28-17)25-9-2-1-3-10-25/h4-8,11-12H,1-3,9-10H2.

What are the key properties of 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one?

2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 406.43 g/mol, XLogP of 5.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-piperidin-1-yl-5-[[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 4006570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).