(E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

C23H22FN3O2S — CID 86881798

About (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one

(E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (PubChem CID 86881798) has the molecular formula C23H22FN3O2S and a molecular weight of 423.51 g/mol. Its IUPAC name is (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
• PubChem CID: 86881798
• Molecular Formula: C23H22FN3O2S
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.14
• IUPAC Name: (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one
• SMILES: CSc1ccc(/C=C/C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)cc1
• InChI: InChI=1S/C23H22FN3O2S/c1-30-20-11-4-16(5-12-20)6-13-21(28)27-14-2-3-18(15-27)23-25-22(26-29-23)17-7-9-19(24)10-8-17/h4-13,18H,2-3,14-15H2,1H3/b13-6+
• InChIKey: REMGUOAOOBUMDS-AWNIVKPZSA-N
• XLogP: 5.02
• TPSA: 59.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?

The IUPAC name of (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one (CID 86881798) is (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is CSc1ccc(/C=C/C(=O)N2CCCC(c3nc(-c4ccc(F)cc4)no3)C2)cc1.

What is the InChIKey of (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?

The InChIKey is REMGUOAOOBUMDS-AWNIVKPZSA-N. The full InChI is InChI=1S/C23H22FN3O2S/c1-30-20-11-4-16(5-12-20)6-13-21(28)27-14-2-3-18(15-27)23-25-22(26-29-23)17-7-9-19(24)10-8-17/h4-13,18H,2-3,14-15H2,1H3/b13-6+.

What are the key properties of (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one?

(E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one has a molecular weight of 423.51 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-(4-methylsulfanylphenyl)prop-2-en-1-one is sourced from PubChem (CID 86881798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).