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

C15H18ClN3OS — CID 678151

IUPAC5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCC1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1
InChIInChI=1S/C15H18ClN3OS/c1-11-6-8-18(9-7-11)10-19-15(21)20-14(17-19)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3
InChIKeyHPNSHUORLHVSHF-UHFFFAOYSA-N
MW323.85 g/mol
LogP4.22
Rot. Bonds3

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

5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 678151) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID678151
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCC1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1
InChIInChI=1S/C15H18ClN3OS/c1-11-6-8-18(9-7-11)10-19-15(21)20-14(17-19)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3
InChIKeyHPNSHUORLHVSHF-UHFFFAOYSA-N
XLogP4.22
TPSA34.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 54.22
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 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 678151) is 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is CC1CCN(Cn2nc(-c3ccccc3Cl)oc2=S)CC1.
What is the InChIKey of 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is HPNSHUORLHVSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-11-6-8-18(9-7-11)10-19-15(21)20-14(17-19)12-4-2-3-5-13(12)16/h2-5,11H,6-10H2,1H3.
What are the key properties of 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 323.85 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-3-[(4-methylpiperidin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 678151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).