3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one

C12H20N4O3 — CID 116702813

IUPAC3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCOC(c1noc(CC2NCCNC2=O)n1)C(C)C
InChIInChI=1S/C12H20N4O3/c1-7(2)10(18-3)11-15-9(19-16-11)6-8-12(17)14-5-4-13-8/h7-8,10,13H,4-6H2,1-3H3,(H,14,17)
InChIKeyWYZBTXXXEUGDRA-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.04
Rot. Bonds5

About 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one

3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (PubChem CID 116702813) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
PubChem CID116702813
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Name3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCOC(c1noc(CC2NCCNC2=O)n1)C(C)C
InChIInChI=1S/C12H20N4O3/c1-7(2)10(18-3)11-15-9(19-16-11)6-8-12(17)14-5-4-13-8/h7-8,10,13H,4-6H2,1-3H3,(H,14,17)
InChIKeyWYZBTXXXEUGDRA-UHFFFAOYSA-N
XLogP0.04
TPSA89.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (CID 116702813) is 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is COC(c1noc(CC2NCCNC2=O)n1)C(C)C.
What is the InChIKey of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The InChIKey is WYZBTXXXEUGDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-7(2)10(18-3)11-15-9(19-16-11)6-8-12(17)14-5-4-13-8/h7-8,10,13H,4-6H2,1-3H3,(H,14,17).
What are the key properties of 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one has a molecular weight of 268.32 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 116702813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).