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

C13H20N4O2S2 — CID 115385343

IUPAC3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCCC1SCCSC1c1noc(CC2NCCNC2=O)n1
InChIInChI=1S/C13H20N4O2S2/c1-2-9-11(21-6-5-20-9)12-16-10(19-17-12)7-8-13(18)15-4-3-14-8/h8-9,11,14H,2-7H2,1H3,(H,15,18)
InChIKeyZSRUBHNNTKZOIK-UHFFFAOYSA-N
MW328.46 g/mol
LogP1.00
Rot. Bonds4

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

3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (PubChem CID 115385343) has the molecular formula C13H20N4O2S2 and a molecular weight of 328.46 g/mol. Its IUPAC name is 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
PubChem CID115385343
Molecular FormulaC13H20N4O2S2
Molecular Weight328.46 g/mol
Exact Mass328.10
IUPAC Name3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
SMILESCCC1SCCSC1c1noc(CC2NCCNC2=O)n1
InChIInChI=1S/C13H20N4O2S2/c1-2-9-11(21-6-5-20-9)12-16-10(19-17-12)7-8-13(18)15-4-3-14-8/h8-9,11,14H,2-7H2,1H3,(H,15,18)
InChIKeyZSRUBHNNTKZOIK-UHFFFAOYSA-N
XLogP1.00
TPSA80.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one with MolForge

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Related Compounds

3-[(3-cycloheptyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-2-one
CID 65389710
5-(3-chloropropyl)-3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 115384942
N-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 113299158
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 115389117
3-[[3-[2-(dimethylamino)ethyl]-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 115345453
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 115385268
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one
CID 116702813
1-amino-3-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropan-2-ol
CID 115385220
3-(3-ethyl-1,4-dithian-2-yl)-5-(2-methylpiperidin-4-yl)-1,2,4-oxadiazole
CID 106743595
[1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]cyclobutyl]methanamine
CID 115385389
1-[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanol
CID 115389024
1-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]pyrazol-4-amine
CID 115385248

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The IUPAC name of 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one (CID 115385343) is 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one.
What is the SMILES notation for 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The canonical SMILES for 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is CCC1SCCSC1c1noc(CC2NCCNC2=O)n1.
What is the InChIKey of 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
The InChIKey is ZSRUBHNNTKZOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S2/c1-2-9-11(21-6-5-20-9)12-16-10(19-17-12)7-8-13(18)15-4-3-14-8/h8-9,11,14H,2-7H2,1H3,(H,15,18).
What are the key properties of 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one?
3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one has a molecular weight of 328.46 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(3-ethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-2-one is sourced from PubChem (CID 115385343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).