1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde

C16H19N3O2 — CID 62655496

IUPAC1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde
SMILESCc1ccc(-c2nc(CN3CCCC(C=O)C3)no2)cc1
InChIInChI=1S/C16H19N3O2/c1-12-4-6-14(7-5-12)16-17-15(18-21-16)10-19-8-2-3-13(9-19)11-20/h4-7,11,13H,2-3,8-10H2,1H3
InChIKeyNEGBMGFOAVQGGL-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.46
Rot. Bonds4

About 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde

1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde (PubChem CID 62655496) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde.

Molecular Properties

Compound Name1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde
PubChem CID62655496
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde
SMILESCc1ccc(-c2nc(CN3CCCC(C=O)C3)no2)cc1
InChIInChI=1S/C16H19N3O2/c1-12-4-6-14(7-5-12)16-17-15(18-21-16)10-19-8-2-3-13(9-19)11-20/h4-7,11,13H,2-3,8-10H2,1H3
InChIKeyNEGBMGFOAVQGGL-UHFFFAOYSA-N
XLogP2.46
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidin-3-ol
CID 78963885
N-cyclopentyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 50814408
(3S)-N-cyclopentyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733295
N-(3,5-dimethylphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 50814421
5-(4-methylphenyl)-3-[(3-piperidin-1-ylazetidin-1-yl)methyl]-1,2,4-oxadiazole
CID 91840884
(3R)-N-(4-hydroxyphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733328
(3R)-N-(4-bromophenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733338
N-benzyl-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 50814453
N-methyl-1-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperidin-3-amine
CID 62545982
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidine-3-carbaldehyde
CID 62654932
(3S)-N-(2-ethylphenyl)-1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carboxamide
CID 92733375
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682

Frequently Asked Questions

What is the IUPAC name of 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde?
The IUPAC name of 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde (CID 62655496) is 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde.
What is the SMILES notation for 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde?
The canonical SMILES for 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde is Cc1ccc(-c2nc(CN3CCCC(C=O)C3)no2)cc1.
What is the InChIKey of 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde?
The InChIKey is NEGBMGFOAVQGGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12-4-6-14(7-5-12)16-17-15(18-21-16)10-19-8-2-3-13(9-19)11-20/h4-7,11,13H,2-3,8-10H2,1H3.
What are the key properties of 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde?
1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde has a molecular weight of 285.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]methyl]piperidine-3-carbaldehyde is sourced from PubChem (CID 62655496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).