[(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride

C27H27ClFN5O3S — CID 54766851

About [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride

[(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride (PubChem CID 54766851) has the molecular formula C27H27ClFN5O3S and a molecular weight of 556.06 g/mol. Its IUPAC name is [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride.

Molecular Properties

• Compound Name: [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride
• PubChem CID: 54766851
• Molecular Formula: C27H27ClFN5O3S
• Molecular Weight: 556.06 g/mol
• Exact Mass: 555.15
• IUPAC Name: [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride
• SMILES: O=C(O[C@H]1C[N+]2(Cc3noc(-c4nccs4)n3)CCC1CC2)C(Nc1cccc(F)c1)c1ccccc1.[Cl-]
• InChI: InChI=1S/C27H27FN5O3S.ClH/c28-20-7-4-8-21(15-20)30-24(19-5-2-1-3-6-19)27(34)35-22-16-33(12-9-18(22)10-13-33)17-23-31-25(36-32-23)26-29-11-14-37-26;/h1-8,11,14-15,18,22,24,30H,9-10,12-13,16-17H2;1H/q+1;/p-1/t18?,22-,24?,33?;/m0./s1
• InChIKey: HNZVXPDCQJBEKV-VQAFHDALSA-M
• XLogP: 1.84
• TPSA: 90.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.06
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride?

The IUPAC name of [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride (CID 54766851) is [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride.

What is the SMILES notation for [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride?

The canonical SMILES for [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride is O=C(O[C@H]1C[N+]2(Cc3noc(-c4nccs4)n3)CCC1CC2)C(Nc1cccc(F)c1)c1ccccc1.[Cl-].

What is the InChIKey of [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride?

The InChIKey is HNZVXPDCQJBEKV-VQAFHDALSA-M. The full InChI is InChI=1S/C27H27FN5O3S.ClH/c28-20-7-4-8-21(15-20)30-24(19-5-2-1-3-6-19)27(34)35-22-16-33(12-9-18(22)10-13-33)17-23-31-25(36-32-23)26-29-11-14-37-26;/h1-8,11,14-15,18,22,24,30H,9-10,12-13,16-17H2;1H/q+1;/p-1/t18?,22-,24?,33?;/m0./s1.

What are the key properties of [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride?

[(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride has a molecular weight of 556.06 g/mol, XLogP of 1.84, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-1-[[5-(1,3-thiazol-2-yl)-1,2,4-oxadiazol-3-yl]methyl]-1-azoniabicyclo[2.2.2]octan-3-yl] 2-(3-fluoroanilino)-2-phenylacetate chloride is sourced from PubChem (CID 54766851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).