5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

C18H20FN3O2 — CID 713910

IUPAC5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESC[C@H]1C[C@H](C)CN(c2oc(COc3ccccc3F)nc2C#N)C1
InChIInChI=1S/C18H20FN3O2/c1-12-7-13(2)10-22(9-12)18-15(8-20)21-17(24-18)11-23-16-6-4-3-5-14(16)19/h3-6,12-13H,7,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyMSHPAAOTXACUNM-STQMWFEESA-N
MW329.38 g/mol
LogP3.75
Rot. Bonds4

About 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile

5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (PubChem CID 713910) has the molecular formula C18H20FN3O2 and a molecular weight of 329.38 g/mol. Its IUPAC name is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
PubChem CID713910
Molecular FormulaC18H20FN3O2
Molecular Weight329.38 g/mol
Exact Mass329.15
IUPAC Name5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile
SMILESC[C@H]1C[C@H](C)CN(c2oc(COc3ccccc3F)nc2C#N)C1
InChIInChI=1S/C18H20FN3O2/c1-12-7-13(2)10-22(9-12)18-15(8-20)21-17(24-18)11-23-16-6-4-3-5-14(16)19/h3-6,12-13H,7,9-11H2,1-2H3/t12-,13-/m0/s1
InChIKeyMSHPAAOTXACUNM-STQMWFEESA-N
XLogP3.75
TPSA62.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile (CID 713910) is 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is C[C@H]1C[C@H](C)CN(c2oc(COc3ccccc3F)nc2C#N)C1.
What is the InChIKey of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
The InChIKey is MSHPAAOTXACUNM-STQMWFEESA-N. The full InChI is InChI=1S/C18H20FN3O2/c1-12-7-13(2)10-22(9-12)18-15(8-20)21-17(24-18)11-23-16-6-4-3-5-14(16)19/h3-6,12-13H,7,9-11H2,1-2H3/t12-,13-/m0/s1.
What are the key properties of 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile?
5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-[(2-fluorophenoxy)methyl]-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 713910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).