5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

C11H18N4O3 — CID 63342741

IUPAC5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESC1CN(Cc2noc(C3COCCO3)n2)CCN1
InChIInChI=1S/C11H18N4O3/c1-3-15(4-2-12-1)7-10-13-11(18-14-10)9-8-16-5-6-17-9/h9,12H,1-8H2
InChIKeyMQFPCQRVMNOEHD-UHFFFAOYSA-N
MW254.29 g/mol
LogP-0.44
Rot. Bonds3

About 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole

5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 63342741) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID63342741
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Name5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESC1CN(Cc2noc(C3COCCO3)n2)CCN1
InChIInChI=1S/C11H18N4O3/c1-3-15(4-2-12-1)7-10-13-11(18-14-10)9-8-16-5-6-17-9/h9,12H,1-8H2
InChIKeyMQFPCQRVMNOEHD-UHFFFAOYSA-N
XLogP-0.44
TPSA72.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-(2-bicyclo[2.2.1]heptanyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342879
5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 104632652
4-[1-[[5-(oxolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-4-yl]morpholine
CID 91837402
3-(oxolan-3-ylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 103985827
5-pentan-3-yl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342267
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
CID 54592664
5-[(2S)-oxolan-2-yl]-3-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 124753376
3-[5-(1,4-dioxan-2-yl)-1,2,4-oxadiazol-3-yl]pentan-3-amine
CID 62803868
5-(2-methylbutan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 55200842
2-(oxolan-3-yl)-4-(piperazin-1-ylmethyl)-1,3-oxazole
CID 82510860
5-(3-methylbutyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342313
5-(4-methylphenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 43348682

Frequently Asked Questions

What is the IUPAC name of 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (CID 63342741) is 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is C1CN(Cc2noc(C3COCCO3)n2)CCN1.
What is the InChIKey of 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is MQFPCQRVMNOEHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-3-15(4-2-12-1)7-10-13-11(18-14-10)9-8-16-5-6-17-9/h9,12H,1-8H2.
What are the key properties of 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 254.29 g/mol, XLogP of -0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-dioxan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 63342741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).