2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde

C12H19N3O2 — CID 115078001

IUPAC2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESCC(C)N1CCCCC1c1nc(CC=O)no1
InChIInChI=1S/C12H19N3O2/c1-9(2)15-7-4-3-5-10(15)12-13-11(6-8-16)14-17-12/h8-10H,3-7H2,1-2H3
InChIKeyVTNXBVLZIIYMQJ-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.75
Rot. Bonds4

About 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde

2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde (PubChem CID 115078001) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde.

Molecular Properties

Compound Name2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde
PubChem CID115078001
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Name2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde
SMILESCC(C)N1CCCCC1c1nc(CC=O)no1
InChIInChI=1S/C12H19N3O2/c1-9(2)15-7-4-3-5-10(15)12-13-11(6-8-16)14-17-12/h8-10H,3-7H2,1-2H3
InChIKeyVTNXBVLZIIYMQJ-UHFFFAOYSA-N
XLogP1.75
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 ≤ 51.75
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

N-methyl-1-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 115078063
3-methyl-5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazole
CID 67986572
N-methyl-3-[5-(1-propan-2-ylpyrrolidin-2-yl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 115077926
2-(5-pyrrolidin-2-yl-1,2,4-oxadiazol-3-yl)acetaldehyde
CID 115077838
2-[3-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 115081799
1-[3-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 115080498
[5-(1-propan-2-ylpiperidin-2-yl)-1,2-oxazol-3-yl]methanamine
CID 115094077
3-[2-(1-propan-2-ylpyrrolidin-2-yl)-1,3-oxazol-4-yl]propanoic acid
CID 115082879
2-[3-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115081403
N-methyl-1-[2-(1-propan-2-ylpyrrolidin-2-yl)-1,3-oxazol-4-yl]ethanamine
CID 115082822
[2-(1-propan-2-ylpyrrolidin-2-yl)-1,3-oxazol-4-yl]methanol
CID 115082738
5-(1-ethylsulfonylpiperidin-2-yl)-3-propan-2-yl-1,2,4-oxadiazole
CID 56728159

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The IUPAC name of 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde (CID 115078001) is 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde.
What is the SMILES notation for 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The canonical SMILES for 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde is CC(C)N1CCCCC1c1nc(CC=O)no1.
What is the InChIKey of 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
The InChIKey is VTNXBVLZIIYMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2/c1-9(2)15-7-4-3-5-10(15)12-13-11(6-8-16)14-17-12/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde?
2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde has a molecular weight of 237.30 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-propan-2-ylpiperidin-2-yl)-1,2,4-oxadiazol-3-yl]acetaldehyde is sourced from PubChem (CID 115078001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).