5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

C28H26FN3O4S — CID 123469540

About 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one

5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (PubChem CID 123469540) has the molecular formula C28H26FN3O4S and a molecular weight of 519.60 g/mol. Its IUPAC name is 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

Molecular Properties

• Compound Name: 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
• PubChem CID: 123469540
• Molecular Formula: C28H26FN3O4S
• Molecular Weight: 519.60 g/mol
• Exact Mass: 519.16
• IUPAC Name: 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one
• SMILES: O=C1C=C(c2ccc(OCc3ccc(CN4CCC5(CC4)OCc4cc(F)ncc45)cc3)cc2)S(=O)N1
• InChI: InChI=1S/C28H26FN3O4S/c29-26-13-22-18-36-28(24(22)15-30-26)9-11-32(12-10-28)16-19-1-3-20(4-2-19)17-35-23-7-5-21(6-8-23)25-14-27(33)31-37(25)34/h1-8,13-15H,9-12,16-18H2,(H,31,33)
• InChIKey: HUTCCZJMYKZGIR-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.60
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The IUPAC name of 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one (CID 123469540) is 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one.

What is the SMILES notation for 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The canonical SMILES for 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is O=C1C=C(c2ccc(OCc3ccc(CN4CCC5(CC4)OCc4cc(F)ncc45)cc3)cc2)S(=O)N1.

What is the InChIKey of 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

The InChIKey is HUTCCZJMYKZGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN3O4S/c29-26-13-22-18-36-28(24(22)15-30-26)9-11-32(12-10-28)16-19-1-3-20(4-2-19)17-35-23-7-5-21(6-8-23)25-14-27(33)31-37(25)34/h1-8,13-15H,9-12,16-18H2,(H,31,33).

What are the key properties of 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one?

5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one has a molecular weight of 519.60 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[(6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-yl)methyl]phenyl]methoxy]phenyl]-1-oxo-1,2-thiazol-3-one is sourced from PubChem (CID 123469540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).