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

C20H18FN3O3 — CID 53140897

IUPAC(E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCCC(c2noc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C20H18FN3O3/c21-16-6-1-4-14(12-16)20-22-19(23-27-20)15-5-2-10-24(13-15)18(25)9-8-17-7-3-11-26-17/h1,3-4,6-9,11-12,15H,2,5,10,13H2/b9-8+
InChIKeyYTWGASUVOSCPGY-CMDGGOBGSA-N
MW367.38 g/mol
LogP3.89
Rot. Bonds4

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

(E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (PubChem CID 53140897) has the molecular formula C20H18FN3O3 and a molecular weight of 367.38 g/mol. Its IUPAC name is (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
PubChem CID53140897
Molecular FormulaC20H18FN3O3
Molecular Weight367.38 g/mol
Exact Mass367.13
IUPAC Name(E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccco1)N1CCCC(c2noc(-c3cccc(F)c3)n2)C1
InChIInChI=1S/C20H18FN3O3/c21-16-6-1-4-14(12-16)20-22-19(23-27-20)15-5-2-10-24(13-15)18(25)9-8-17-7-3-11-26-17/h1,3-4,6-9,11-12,15H,2,5,10,13H2/b9-8+
InChIKeyYTWGASUVOSCPGY-CMDGGOBGSA-N
XLogP3.89
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.38
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one (CID 53140897) is (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is O=C(/C=C/c1ccco1)N1CCCC(c2noc(-c3cccc(F)c3)n2)C1.
What is the InChIKey of (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
The InChIKey is YTWGASUVOSCPGY-CMDGGOBGSA-N. The full InChI is InChI=1S/C20H18FN3O3/c21-16-6-1-4-14(12-16)20-22-19(23-27-20)15-5-2-10-24(13-15)18(25)9-8-17-7-3-11-26-17/h1,3-4,6-9,11-12,15H,2,5,10,13H2/b9-8+.
What are the key properties of (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one?
(E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one has a molecular weight of 367.38 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[3-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]piperidin-1-yl]-3-(furan-2-yl)prop-2-en-1-one is sourced from PubChem (CID 53140897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).