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

C10H16N4O2 — CID 115415907

IUPAC3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
SMILESCN1CCN(C)C(Cc2noc(C=O)n2)C1
InChIInChI=1S/C10H16N4O2/c1-13-3-4-14(2)8(6-13)5-9-11-10(7-15)16-12-9/h7-8H,3-6H2,1-2H3
InChIKeySNVOLUTYNGWNPA-UHFFFAOYSA-N
MW224.26 g/mol
LogP-0.33
Rot. Bonds3

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

3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde (PubChem CID 115415907) has the molecular formula C10H16N4O2 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde.

Molecular Properties

Compound Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
PubChem CID115415907
Molecular FormulaC10H16N4O2
Molecular Weight224.26 g/mol
Exact Mass224.13
IUPAC Name3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde
SMILESCN1CCN(C)C(Cc2noc(C=O)n2)C1
InChIInChI=1S/C10H16N4O2/c1-13-3-4-14(2)8(6-13)5-9-11-10(7-15)16-12-9/h7-8H,3-6H2,1-2H3
InChIKeySNVOLUTYNGWNPA-UHFFFAOYSA-N
XLogP-0.33
TPSA62.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde?
The IUPAC name of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde (CID 115415907) is 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde.
What is the SMILES notation for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde?
The canonical SMILES for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde is CN1CCN(C)C(Cc2noc(C=O)n2)C1.
What is the InChIKey of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde?
The InChIKey is SNVOLUTYNGWNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O2/c1-13-3-4-14(2)8(6-13)5-9-11-10(7-15)16-12-9/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde?
3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde has a molecular weight of 224.26 g/mol, XLogP of -0.33, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,4-dimethylpiperazin-2-yl)methyl]-1,2,4-oxadiazole-5-carbaldehyde is sourced from PubChem (CID 115415907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).