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

C12H20N4OS — CID 81452050

IUPAC5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CN3CCNCC3)no2)CCCS1
InChIInChI=1S/C12H20N4OS/c1-12(3-2-8-18-12)11-14-10(15-17-11)9-16-6-4-13-5-7-16/h13H,2-9H2,1H3
InChIKeyWAWUAPUFGIEGHV-UHFFFAOYSA-N
MW268.39 g/mol
LogP1.22
Rot. Bonds3

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

5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 81452050) has the molecular formula C12H20N4OS and a molecular weight of 268.39 g/mol. Its IUPAC name is 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID81452050
Molecular FormulaC12H20N4OS
Molecular Weight268.39 g/mol
Exact Mass268.14
IUPAC Name5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCC1(c2nc(CN3CCNCC3)no2)CCCS1
InChIInChI=1S/C12H20N4OS/c1-12(3-2-8-18-12)11-14-10(15-17-11)9-16-6-4-13-5-7-16/h13H,2-9H2,1H3
InChIKeyWAWUAPUFGIEGHV-UHFFFAOYSA-N
XLogP1.22
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.39
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]methyl]propan-2-amine
CID 81451470
5-(2-methylthiolan-2-yl)-3-piperidin-4-yl-1,2,4-oxadiazole
CID 81451840
1-[5-(2-methylthiolan-2-yl)-1,2,4-oxadiazol-3-yl]-2-piperidin-1-ylethanamine
CID 104636043
3-(1,4-diazepan-1-ylmethyl)-5-methyl-1,2,4-oxadiazole;dihydrochloride
CID 54592664
5-pentan-3-yl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342267
5-(difluoromethyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 104632652
5-(2-methylbutan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 55200842
3-(piperazin-1-ylmethyl)-5-(2,4,5-trimethylfuran-3-yl)-1,2,4-oxadiazole
CID 65152492
3-(1-chlorobutyl)-5-(2-methylthiolan-2-yl)-1,2,4-oxadiazole
CID 103096020
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
5-nonyl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 65428927

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (CID 81452050) is 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is CC1(c2nc(CN3CCNCC3)no2)CCCS1.
What is the InChIKey of 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is WAWUAPUFGIEGHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4OS/c1-12(3-2-8-18-12)11-14-10(15-17-11)9-16-6-4-13-5-7-16/h13H,2-9H2,1H3.
What are the key properties of 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 268.39 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylthiolan-2-yl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 81452050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).