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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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).