1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid

C₂₄H₃₀FN₃O₇S — CID 118871778

About 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid

1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid (PubChem CID 118871778) has the molecular formula C₂₄H₃₀FN₃O₇S and a molecular weight of 523.58 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid
• PubChem CID: 118871778
• Molecular Formula: C₂₄H₃₀FN₃O₇S
• Molecular Weight: 523.58 g/mol
• Exact Mass: 523.18
• IUPAC Name: 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid
• SMILES: CC(C)(c1csc(-c2ccc(F)cc2)n1)N(C(=O)O)C1CN2CCC1CC2.O=C(O)CC(O)C(=O)O
• InChI: InChI=1S/C20H24FN3O2S.C4H6O5/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)24(19(25)26)16-11-23-9-7-13(16)8-10-23;5-2(4(8)9)1-3(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,25,26);2,5H,1H2,(H,6,7)(H,8,9)
• InChIKey: BULPNSXQSGWABL-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 151.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.58
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid?

The IUPAC name of 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid (CID 118871778) is 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid.

What is the SMILES notation for 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid?

The canonical SMILES for 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid is CC(C)(c1csc(-c2ccc(F)cc2)n1)N(C(=O)O)C1CN2CCC1CC2.O=C(O)CC(O)C(=O)O.

What is the InChIKey of 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid?

The InChIKey is BULPNSXQSGWABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O2S.C4H6O5/c1-20(2,17-12-27-18(22-17)14-3-5-15(21)6-4-14)24(19(25)26)16-11-23-9-7-13(16)8-10-23;5-2(4(8)9)1-3(6)7/h3-6,12-13,16H,7-11H2,1-2H3,(H,25,26);2,5H,1H2,(H,6,7)(H,8,9).

What are the key properties of 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid?

1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid has a molecular weight of 523.58 g/mol, XLogP of 3.17, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-azabicyclo[2.2.2]octan-3-yl-[2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]propan-2-yl]carbamic acid;2-hydroxybutanedioic acid is sourced from PubChem (CID 118871778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118871778 — identifiers, structure, computed properties (public domain)

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