1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde

C16H18N2O2 — CID 62656794

IUPAC1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C16H18N2O2/c19-12-14-8-4-5-9-18(14)11-15-10-16(17-20-15)13-6-2-1-3-7-13/h1-3,6-7,10,12,14H,4-5,8-9,11H2
InChIKeyJTWBYKNXAABPHQ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.89
Rot. Bonds4

About 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde

1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde (PubChem CID 62656794) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde.

Molecular Properties

Compound Name1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde
PubChem CID62656794
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde
SMILESO=CC1CCCCN1Cc1cc(-c2ccccc2)no1
InChIInChI=1S/C16H18N2O2/c19-12-14-8-4-5-9-18(14)11-15-10-16(17-20-15)13-6-2-1-3-7-13/h1-3,6-7,10,12,14H,4-5,8-9,11H2
InChIKeyJTWBYKNXAABPHQ-UHFFFAOYSA-N
XLogP2.89
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(5-phenyl-1,2-oxazol-3-yl)methyl]piperidine-2-carbaldehyde
CID 62655523
3-phenyl-5-[[(2S)-2-pyridin-3-ylpiperidin-1-yl]methyl]-1,2-oxazole
CID 99959800
1-[(2R)-2-[(2S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]pyrrolidin-2-yl]pyrrolidin-1-yl]ethanone
CID 95305012
2-[1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl]acetyl chloride
CID 58504285
5-[[(2S)-2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99929165
3-phenyl-5-[[(2R)-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolidin-1-yl]methyl]-1,2-oxazole
CID 95610205
5-[[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]methyl]-3-pyridin-3-yl-1,2-oxazole
CID 91838613
(2S,3aR,7aS)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125143922
5-[[(3S)-3-(methylsulfonylmethyl)piperidin-1-yl]methyl]-3-phenyl-1,2-oxazole
CID 99929505
3-phenyl-5-(pyrazol-1-ylmethyl)-1,2-oxazole
CID 71996954
1-[4-[(3-phenyl-1,2-oxazol-5-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 30760408
[(3R,5S)-1-[(3-phenyl-1,2-oxazol-5-yl)methyl]-5-(pyrrolidin-1-ylmethyl)piperidin-3-yl]methanol
CID 133114523

Frequently Asked Questions

What is the IUPAC name of 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde?
The IUPAC name of 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde (CID 62656794) is 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde.
What is the SMILES notation for 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde?
The canonical SMILES for 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde is O=CC1CCCCN1Cc1cc(-c2ccccc2)no1.
What is the InChIKey of 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde?
The InChIKey is JTWBYKNXAABPHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c19-12-14-8-4-5-9-18(14)11-15-10-16(17-20-15)13-6-2-1-3-7-13/h1-3,6-7,10,12,14H,4-5,8-9,11H2.
What are the key properties of 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde?
1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde has a molecular weight of 270.33 g/mol, XLogP of 2.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidine-2-carbaldehyde is sourced from PubChem (CID 62656794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).