5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione

C13H18N3O2S+ — CID 7301237

IUPAC5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCC1CC[NH+](Cn2nc(-c3ccco3)oc2=S)CC1
InChIInChI=1S/C13H17N3O2S/c1-10-4-6-15(7-5-10)9-16-13(19)18-12(14-16)11-3-2-8-17-11/h2-3,8,10H,4-7,9H2,1H3/p+1
InChIKeyGJZOQVOTEFABAI-UHFFFAOYSA-O
MW280.37 g/mol
LogP1.74
Rot. Bonds3

About 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione

5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 7301237) has the molecular formula C13H18N3O2S+ and a molecular weight of 280.37 g/mol. Its IUPAC name is 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID7301237
Molecular FormulaC13H18N3O2S+
Molecular Weight280.37 g/mol
Exact Mass280.11
IUPAC Name5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCC1CC[NH+](Cn2nc(-c3ccco3)oc2=S)CC1
InChIInChI=1S/C13H17N3O2S/c1-10-4-6-15(7-5-10)9-16-13(19)18-12(14-16)11-3-2-8-17-11/h2-3,8,10H,4-7,9H2,1H3/p+1
InChIKeyGJZOQVOTEFABAI-UHFFFAOYSA-O
XLogP1.74
TPSA48.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

3-[[(4aS,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 11925142
3-[[4-(2-ethoxyphenyl)piperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 2108579
3-[(4-methylpiperidin-1-ium-1-yl)methyl]-5-(3-nitrophenyl)-1,3,4-oxadiazole-2-thione
CID 9193535
3-[[(4R)-4-cyclopropyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridin-5-ium-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9322815
5-phenyl-3-[[4-[(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)methyl]piperazine-1,4-diium-1-yl]methyl]-1,3,4-oxadiazole-2-thione
CID 6958130
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790
5-(furan-2-yl)-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
CID 7949343
bis(2-cyanoethyl)-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 2486812
3-[[(4R)-4-ethyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9320681
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
CID 2878388
3-[(6,7-diethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-(furan-2-yl)-1,3,4-oxadiazole-2-thione
CID 9319426
5-(4-ethoxyphenyl)-3-(pyrrolidin-1-ium-1-ylmethyl)-1,3,4-oxadiazole-2-thione
CID 7832516

Frequently Asked Questions

What is the IUPAC name of 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 7301237) is 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione is CC1CC[NH+](Cn2nc(-c3ccco3)oc2=S)CC1.
What is the InChIKey of 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is GJZOQVOTEFABAI-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N3O2S/c1-10-4-6-15(7-5-10)9-16-13(19)18-12(14-16)11-3-2-8-17-11/h2-3,8,10H,4-7,9H2,1H3/p+1.
What are the key properties of 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 280.37 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(furan-2-yl)-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 7301237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).