2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one

C16H18N2O3 — CID 104847279

IUPAC2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)c1nc(C2CCOCC2)no1
InChIInChI=1S/C16H18N2O3/c1-11(14(19)12-5-3-2-4-6-12)16-17-15(18-21-16)13-7-9-20-10-8-13/h2-6,11,13H,7-10H2,1H3
InChIKeyPZAIPMSHZKXOPJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.95
Rot. Bonds4

About 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one

2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one (PubChem CID 104847279) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one.

Molecular Properties

Compound Name2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one
PubChem CID104847279
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one
SMILESCC(C(=O)c1ccccc1)c1nc(C2CCOCC2)no1
InChIInChI=1S/C16H18N2O3/c1-11(14(19)12-5-3-2-4-6-12)16-17-15(18-21-16)13-7-9-20-10-8-13/h2-6,11,13H,7-10H2,1H3
InChIKeyPZAIPMSHZKXOPJ-UHFFFAOYSA-N
XLogP2.95
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(2-methylcyclopropyl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one
CID 113460238
2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylethanone
CID 65334732
2-[3-[cyclopropyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one
CID 116732656
(1S)-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-2-phenylethanamine
CID 103832338
3-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65405863
1,1,1-trifluoro-3-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 65334470
ethyl 4-methyl-2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]pentanoate
CID 79482082
3-methyl-1-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65329040
4-methyl-3-[3-(4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 63345426
3-[3-(3,4-dihydro-2H-chromen-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 65404496
3-[[[1-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-2-methylpropyl]amino]methyl]benzoic acid
CID 122032495
2-[3-(1,2,3,4-tetrahydronaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pentan-3-one
CID 65406251

Frequently Asked Questions

What is the IUPAC name of 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one?
The IUPAC name of 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one (CID 104847279) is 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one.
What is the SMILES notation for 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one?
The canonical SMILES for 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one is CC(C(=O)c1ccccc1)c1nc(C2CCOCC2)no1.
What is the InChIKey of 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one?
The InChIKey is PZAIPMSHZKXOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-11(14(19)12-5-3-2-4-6-12)16-17-15(18-21-16)13-7-9-20-10-8-13/h2-6,11,13H,7-10H2,1H3.
What are the key properties of 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one?
2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one has a molecular weight of 286.33 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(oxan-4-yl)-1,2,4-oxadiazol-5-yl]-1-phenylpropan-1-one is sourced from PubChem (CID 104847279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).