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

C15H19N3OS — CID 2878388

IUPAC3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCC1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C15H19N3OS/c1-12-7-9-17(10-8-12)11-18-15(20)19-14(16-18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyALGJFDHOMNSUCK-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.56
Rot. Bonds3

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

3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 2878388) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID2878388
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCC1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C15H19N3OS/c1-12-7-9-17(10-8-12)11-18-15(20)19-14(16-18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3
InChIKeyALGJFDHOMNSUCK-UHFFFAOYSA-N
XLogP3.56
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (CID 2878388) is 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is CC1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1.
What is the InChIKey of 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is ALGJFDHOMNSUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-12-7-9-17(10-8-12)11-18-15(20)19-14(16-18)13-5-3-2-4-6-13/h2-6,12H,7-11H2,1H3.
What are the key properties of 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 289.40 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylpiperidin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 2878388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).