Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate

C₂₃H₂₆FN₃O₃S — CID 33367384

About Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate

Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate (PubChem CID 33367384) has the molecular formula C₂₃H₂₆FN₃O₃S and a molecular weight of 443.54 g/mol. Its IUPAC name is ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate.

Molecular Properties

• Compound Name: Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate
• PubChem CID: 33367384
• Molecular Formula: C₂₃H₂₆FN₃O₃S
• Molecular Weight: 443.54 g/mol
• Exact Mass: 443.17
• IUPAC Name: ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate
• SMILES: CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccsc3)no2)CC1
• InChI: InChI=1S/C23H26FN3O3S/c1-2-29-22(28)13-20(16-3-5-19(24)6-4-16)17-7-10-27(11-8-17)14-21-25-23(26-30-21)18-9-12-31-15-18/h3-6,9,12,15,17,20H,2,7-8,10-11,13-14H2,1H3/t20-/m1/s1
• InChIKey: GQECYFKHUOEITQ-HXUWFJFHSA-N
• XLogP: 4.89
• TPSA: 68.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.54
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate?

The IUPAC name of Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate (CID 33367384) is ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate.

What is the SMILES notation for Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate?

The canonical SMILES for Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate is CCOC(=O)C[C@H](c1ccc(F)cc1)C1CCN(Cc2nc(-c3ccsc3)no2)CC1.

What is the InChIKey of Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate?

The InChIKey is GQECYFKHUOEITQ-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H26FN3O3S/c1-2-29-22(28)13-20(16-3-5-19(24)6-4-16)17-7-10-27(11-8-17)14-21-25-23(26-30-21)18-9-12-31-15-18/h3-6,9,12,15,17,20H,2,7-8,10-11,13-14H2,1H3/t20-/m1/s1.

What are the key properties of Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate?

Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate has a molecular weight of 443.54 g/mol, XLogP of 4.89, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl (3S)-3-(4-fluorophenyl)-3-[1-[(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]propanoate is sourced from PubChem (CID 33367384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 33367384 — identifiers, structure, computed properties (public domain)

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