5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde

C12H19N3O2 — CID 115078505

IUPAC5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde
SMILESCC(C)N1CCCC(Cc2nc(C=O)no2)C1
InChIInChI=1S/C12H19N3O2/c1-9(2)15-5-3-4-10(7-15)6-12-13-11(8-16)14-17-12/h8-10H,3-7H2,1-2H3
InChIKeyWIISZNZHXSFSLV-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.54
Rot. Bonds4

About 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde

5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde (PubChem CID 115078505) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde.

Molecular Properties

Compound Name5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde
PubChem CID115078505
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde
SMILESCC(C)N1CCCC(Cc2nc(C=O)no2)C1
InChIInChI=1S/C12H19N3O2/c1-9(2)15-5-3-4-10(7-15)6-12-13-11(8-16)14-17-12/h8-10H,3-7H2,1-2H3
InChIKeyWIISZNZHXSFSLV-UHFFFAOYSA-N
XLogP1.54
TPSA59.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.54
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

5-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-pyrrolidin-3-yl-1,2,4-oxadiazole
CID 115078562
2-[2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-oxazol-4-yl]acetaldehyde
CID 115083403
2-[3-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081479
2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]acetaldehyde
CID 115080444
1-[5-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115077307
2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-thiazole-5-carbaldehyde
CID 115091074
[5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2-oxazol-3-yl]methanol
CID 115094198
N-methyl-1-[2-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,3-oxazol-4-yl]propan-2-amine
CID 115083475
N-methyl-1-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 115081030
1-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 115081314
2-[3-[(1-propan-2-ylpyrrolidin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081310
1-(5-methyl-1,2-oxazol-3-yl)-3-[(3S)-1-propan-2-ylpiperidin-3-yl]propan-2-one
CID 159657739

Frequently Asked Questions

What is the IUPAC name of 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde?
The IUPAC name of 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde (CID 115078505) is 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde.
What is the SMILES notation for 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde?
The canonical SMILES for 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde is CC(C)N1CCCC(Cc2nc(C=O)no2)C1.
What is the InChIKey of 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde?
The InChIKey is WIISZNZHXSFSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)15-5-3-4-10(7-15)6-12-13-11(8-16)14-17-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde?
5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1-propan-2-ylpiperidin-3-yl)methyl]-1,2,4-oxadiazole-3-carbaldehyde is sourced from PubChem (CID 115078505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).