3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole

C16H19N3O2 — CID 133465315

IUPAC3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole
SMILESC=CCOC1CCN(c2nc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C16H19N3O2/c1-3-10-20-14-8-9-19(11-14)16-17-15(18-21-16)13-6-4-12(2)5-7-13/h3-7,14H,1,8-11H2,2H3
InChIKeyNYBBVECERVEOGO-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.83
Rot. Bonds5

About 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole

3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole (PubChem CID 133465315) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole
PubChem CID133465315
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole
SMILESC=CCOC1CCN(c2nc(-c3ccc(C)cc3)no2)C1
InChIInChI=1S/C16H19N3O2/c1-3-10-20-14-8-9-19(11-14)16-17-15(18-21-16)13-6-4-12(2)5-7-13/h3-7,14H,1,8-11H2,2H3
InChIKeyNYBBVECERVEOGO-UHFFFAOYSA-N
XLogP2.83
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-methylphenyl)-5-[4-(oxolan-3-ylmethoxy)piperidin-1-yl]-1,2,4-oxadiazole
CID 133453174
5-(3,9-diazabicyclo[3.3.1]nonan-3-yl)-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 167878467
4-chloro-2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine
CID 133465338
4,5-dimethyl-2-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidine
CID 133465389
N-ethyl-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]azetidine-3-carboxamide
CID 75448602
1-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-(4-methylphenyl)piperidine-4-carboxamide
CID 46257727
N,N-dimethyl-2-(3-prop-2-enoxypyrrolidin-1-yl)pyrimidin-4-amine
CID 133465344
(2R)-1-[4-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperazin-1-yl]propan-2-ol
CID 133486075
methyl 2-methyl-6-(3-prop-2-enoxypyrrolidin-1-yl)pyridine-3-carboxylate
CID 133465271
[(2S,4S)-4-methoxy-1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-yl]methanol
CID 128975816
5-(3-methylpiperidin-1-yl)-3-phenyl-1,2,4-oxadiazole
CID 46342002
4-(dipropylamino)-1-[1-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]piperidin-4-yl]butan-1-one
CID 20873192

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole (CID 133465315) is 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole is C=CCOC1CCN(c2nc(-c3ccc(C)cc3)no2)C1.
What is the InChIKey of 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole?
The InChIKey is NYBBVECERVEOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-3-10-20-14-8-9-19(11-14)16-17-15(18-21-16)13-6-4-12(2)5-7-13/h3-7,14H,1,8-11H2,2H3.
What are the key properties of 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole?
3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole has a molecular weight of 285.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-(3-prop-2-enoxypyrrolidin-1-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 133465315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).