2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole

C25H26FN5O — CID 121481880

IUPAC2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole
SMILESFc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIInChI=1S/C25H26FN5O/c26-23-16-21(15-22(17-23)18-29-9-7-27-19-29)2-1-20-3-5-24(6-4-20)30-10-12-31(13-11-30)25-28-8-14-32-25/h1-7,9,15-17,19H,8,10-14,18H2/b2-1+
InChIKeyHAIGETJJRNZPQY-OWOJBTEDSA-N
MW431.52 g/mol
LogP3.75
Rot. Bonds5

About 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole

2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole (PubChem CID 121481880) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole
PubChem CID121481880
Molecular FormulaC25H26FN5O
Molecular Weight431.52 g/mol
Exact Mass431.21
IUPAC Name2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole
SMILESFc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1
InChIInChI=1S/C25H26FN5O/c26-23-16-21(15-22(17-23)18-29-9-7-27-19-29)2-1-20-3-5-24(6-4-20)30-10-12-31(13-11-30)25-28-8-14-32-25/h1-7,9,15-17,19H,8,10-14,18H2/b2-1+
InChIKeyHAIGETJJRNZPQY-OWOJBTEDSA-N
XLogP3.75
TPSA45.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole?
The IUPAC name of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole (CID 121481880) is 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole?
The canonical SMILES for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole is Fc1cc(/C=C/c2ccc(N3CCN(C4=NCCO4)CC3)cc2)cc(Cn2ccnc2)c1.
What is the InChIKey of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole?
The InChIKey is HAIGETJJRNZPQY-OWOJBTEDSA-N. The full InChI is InChI=1S/C25H26FN5O/c26-23-16-21(15-22(17-23)18-29-9-7-27-19-29)2-1-20-3-5-24(6-4-20)30-10-12-31(13-11-30)25-28-8-14-32-25/h1-7,9,15-17,19H,8,10-14,18H2/b2-1+.
What are the key properties of 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole?
2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole has a molecular weight of 431.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(E)-2-[3-fluoro-5-(imidazol-1-ylmethyl)phenyl]ethenyl]phenyl]piperazin-1-yl]-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 121481880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).