5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole

C21H25FN4O — CID 144923197

IUPAC5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESC=C/C(=C\C(=C)C)CN1CCN(c2nc(Cc3cccc(F)c3)no2)CC1
InChIInChI=1S/C21H25FN4O/c1-4-17(12-16(2)3)15-25-8-10-26(11-9-25)21-23-20(24-27-21)14-18-6-5-7-19(22)13-18/h4-7,12-13H,1-2,8-11,14-15H2,3H3/b17-12+
InChIKeySEJAABJOFFCPMM-SFQUDFHCSA-N
MW368.46 g/mol
LogP3.61
Rot. Bonds7

About 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole

5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole (PubChem CID 144923197) has the molecular formula C21H25FN4O and a molecular weight of 368.46 g/mol. Its IUPAC name is 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
PubChem CID144923197
Molecular FormulaC21H25FN4O
Molecular Weight368.46 g/mol
Exact Mass368.20
IUPAC Name5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
SMILESC=C/C(=C\C(=C)C)CN1CCN(c2nc(Cc3cccc(F)c3)no2)CC1
InChIInChI=1S/C21H25FN4O/c1-4-17(12-16(2)3)15-25-8-10-26(11-9-25)21-23-20(24-27-21)14-18-6-5-7-19(22)13-18/h4-7,12-13H,1-2,8-11,14-15H2,3H3/b17-12+
InChIKeySEJAABJOFFCPMM-SFQUDFHCSA-N
XLogP3.61
TPSA45.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-fluorophenyl)methyl]-5-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]-1,2,4-oxadiazole
CID 118384861
3-[(3,4-difluorophenyl)methyl]-5-[4-[(2-methylphenyl)methyl]piperazin-1-yl]-1,2,4-oxadiazole
CID 118384967
1-[(3R)-3-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 100688666
[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-phenylmethanol
CID 63846811
[1-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]cyclopentyl]methanamine
CID 115433724
1-[1-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]-2-phenylethanol
CID 45195309
3-[(3-fluorophenyl)methyl]-5-[[2-methyl-4-(2-methylphenyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 45245257
3-[[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345653
4-[3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,2-diol
CID 136904425
5-(diethoxymethyl)-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole
CID 63771999
3-[(3-fluorophenyl)methyl]-5-[[2-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 45202615
(2S)-1-[4-[5-[(3-fluorophenyl)methyl]-2,6-dimethylpyrimidin-4-yl]piperazin-1-yl]hex-5-en-2-ol
CID 93226005

Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole (CID 144923197) is 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole is C=C/C(=C\C(=C)C)CN1CCN(c2nc(Cc3cccc(F)c3)no2)CC1.
What is the InChIKey of 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is SEJAABJOFFCPMM-SFQUDFHCSA-N. The full InChI is InChI=1S/C21H25FN4O/c1-4-17(12-16(2)3)15-25-8-10-26(11-9-25)21-23-20(24-27-21)14-18-6-5-7-19(22)13-18/h4-7,12-13H,1-2,8-11,14-15H2,3H3/b17-12+.
What are the key properties of 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole?
5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 368.46 g/mol, XLogP of 3.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2E)-2-ethenyl-4-methylpenta-2,4-dienyl]piperazin-1-yl]-3-[(3-fluorophenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 144923197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).