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

C9H16N4OS — CID 62691902

IUPAC3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCNCC2)n1
InChIInChI=1S/C9H16N4OS/c1-15-7-8-11-9(14-12-8)6-13-4-2-10-3-5-13/h10H,2-7H2,1H3
InChIKeyLPSGWQSGNSIARP-UHFFFAOYSA-N
MW228.32 g/mol
LogP0.34
Rot. Bonds4

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

3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (PubChem CID 62691902) has the molecular formula C9H16N4OS and a molecular weight of 228.32 g/mol. Its IUPAC name is 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
PubChem CID62691902
Molecular FormulaC9H16N4OS
Molecular Weight228.32 g/mol
Exact Mass228.10
IUPAC Name3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(CN2CCNCC2)n1
InChIInChI=1S/C9H16N4OS/c1-15-7-8-11-9(14-12-8)6-13-4-2-10-3-5-13/h10H,2-7H2,1H3
InChIKeyLPSGWQSGNSIARP-UHFFFAOYSA-N
XLogP0.34
TPSA54.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.32
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(methylsulfanylmethyl)-5-[[4-[(3R)-pyrrolidin-3-yl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 124755478
5-(piperazin-1-ylmethyl)-3-(propoxymethyl)-1,2,4-oxadiazole
CID 62310459
5-(3-methylbutyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63342313
3-[(4-bromophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62310452
(2S)-2-methyl-4-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-oxazepane
CID 124757493
3-benzyl-5-(1,4-diazepan-1-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119906219
3-(oxolan-3-ylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 103985827
5-nonyl-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 65428927
3-[(2-fluorophenyl)methyl]-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 62312249
3-butan-2-yl-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 63716823
2-(2-methylpropyl)-8-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-2,8-diazaspiro[4.5]decan-3-one
CID 72846570
1-[1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]-4-phenylpiperidin-4-yl]ethanone
CID 56888771

Frequently Asked Questions

What is the IUPAC name of 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole (CID 62691902) is 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is CSCc1noc(CN2CCNCC2)n1.
What is the InChIKey of 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is LPSGWQSGNSIARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4OS/c1-15-7-8-11-9(14-12-8)6-13-4-2-10-3-5-13/h10H,2-7H2,1H3.
What are the key properties of 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole?
3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 228.32 g/mol, XLogP of 0.34, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylsulfanylmethyl)-5-(piperazin-1-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 62691902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).