[5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone

C17H18FN3O3 — CID 56881247

IUPAC[5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
SMILESC/C=C/Cc1nnc(C(=O)N2CCOC(c3ccc(F)cc3)C2)o1
InChIInChI=1S/C17H18FN3O3/c1-2-3-4-15-19-20-16(24-15)17(22)21-9-10-23-14(11-21)12-5-7-13(18)8-6-12/h2-3,5-8,14H,4,9-11H2,1H3/b3-2+
InChIKeyGSJSXLWEWRRHQS-NSCUHMNNSA-N
MW331.35 g/mol
LogP2.54
Rot. Bonds4

About [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone

[5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone (PubChem CID 56881247) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
PubChem CID56881247
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Name[5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
SMILESC/C=C/Cc1nnc(C(=O)N2CCOC(c3ccc(F)cc3)C2)o1
InChIInChI=1S/C17H18FN3O3/c1-2-3-4-15-19-20-16(24-15)17(22)21-9-10-23-14(11-21)12-5-7-13(18)8-6-12/h2-3,5-8,14H,4,9-11H2,1H3/b3-2+
InChIKeyGSJSXLWEWRRHQS-NSCUHMNNSA-N
XLogP2.54
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone?
The IUPAC name of [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone (CID 56881247) is [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone.
What is the SMILES notation for [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone?
The canonical SMILES for [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone is C/C=C/Cc1nnc(C(=O)N2CCOC(c3ccc(F)cc3)C2)o1.
What is the InChIKey of [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone?
The InChIKey is GSJSXLWEWRRHQS-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-2-3-4-15-19-20-16(24-15)17(22)21-9-10-23-14(11-21)12-5-7-13(18)8-6-12/h2-3,5-8,14H,4,9-11H2,1H3/b3-2+.
What are the key properties of [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone?
[5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone has a molecular weight of 331.35 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(E)-but-2-enyl]-1,3,4-oxadiazol-2-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone is sourced from PubChem (CID 56881247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).