5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one

C16H17FN4O2 — CID 36622615

IUPAC5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESC#CCN1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC1
InChIInChI=1S/C16H17FN4O2/c1-2-7-19-8-10-20(11-9-19)12-21-16(22)23-15(18-21)13-3-5-14(17)6-4-13/h1,3-6H,7-12H2
InChIKeyMFLWYWYBLAEMGT-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.85
Rot. Bonds4

About 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one

5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one (PubChem CID 36622615) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
PubChem CID36622615
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
SMILESC#CCN1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC1
InChIInChI=1S/C16H17FN4O2/c1-2-7-19-8-10-20(11-9-19)12-21-16(22)23-15(18-21)13-3-5-14(17)6-4-13/h1,3-6H,7-12H2
InChIKeyMFLWYWYBLAEMGT-UHFFFAOYSA-N
XLogP0.85
TPSA54.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-3-[(4-pyridin-3-ylsulfonylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one
CID 55626885
3-[[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 11936731
3-[[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 9119508
5-(4-fluorophenyl)-3-[3-(4-propan-2-ylpiperazin-1-yl)propyl]-1,3,4-oxadiazol-2-one
CID 86818646
2-[2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]ethyl]isoindole-1,3-dione
CID 27039673
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N',N'-dimethylacetohydrazide
CID 9180359
2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 27039812
N-(dicyclopropylmethyl)-2-[5-(4-fluorophenyl)-2-oxo-1,3,4-oxadiazol-3-yl]acetamide
CID 35465234
5-(4-fluorophenyl)-3-(oxan-2-ylmethyl)-1,3,4-oxadiazol-2-one
CID 42921245
3-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazol-2-one
CID 18139790
5-(4-fluorophenyl)-3-[[methyl-[(2-piperidin-1-ylphenyl)methyl]amino]methyl]-1,3,4-oxadiazol-2-one
CID 17491072
3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
CID 71577680

Frequently Asked Questions

What is the IUPAC name of 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one (CID 36622615) is 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one is C#CCN1CCN(Cn2nc(-c3ccc(F)cc3)oc2=O)CC1.
What is the InChIKey of 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
The InChIKey is MFLWYWYBLAEMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O2/c1-2-7-19-8-10-20(11-9-19)12-21-16(22)23-15(18-21)13-3-5-14(17)6-4-13/h1,3-6H,7-12H2.
What are the key properties of 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one?
5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 316.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-fluorophenyl)-3-[(4-prop-2-ynylpiperazin-1-yl)methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 36622615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).