3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole

C13H21N3O3S — CID 71988747

IUPAC3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
SMILESCC(C)=CCN1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C13H21N3O3S/c1-12(2)3-5-15-6-8-16(9-7-15)20(17,18)11-13-4-10-19-14-13/h3-4,10H,5-9,11H2,1-2H3
InChIKeyMCCDTLNXTFOTQI-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.09
Rot. Bonds5

About 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole

3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole (PubChem CID 71988747) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
PubChem CID71988747
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole
SMILESCC(C)=CCN1CCN(S(=O)(=O)Cc2ccon2)CC1
InChIInChI=1S/C13H21N3O3S/c1-12(2)3-5-15-6-8-16(9-7-15)20(17,18)11-13-4-10-19-14-13/h3-4,10H,5-9,11H2,1-2H3
InChIKeyMCCDTLNXTFOTQI-UHFFFAOYSA-N
XLogP1.09
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole?
The IUPAC name of 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole (CID 71988747) is 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole.
What is the SMILES notation for 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole?
The canonical SMILES for 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole is CC(C)=CCN1CCN(S(=O)(=O)Cc2ccon2)CC1.
What is the InChIKey of 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole?
The InChIKey is MCCDTLNXTFOTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-12(2)3-5-15-6-8-16(9-7-15)20(17,18)11-13-4-10-19-14-13/h3-4,10H,5-9,11H2,1-2H3.
What are the key properties of 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole?
3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole has a molecular weight of 299.40 g/mol, XLogP of 1.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methylbut-2-enyl)piperazin-1-yl]sulfonylmethyl]-1,2-oxazole is sourced from PubChem (CID 71988747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).