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

C21H32N4OS — CID 155558431

IUPAC3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C21H32N4OS/c1-2-3-4-5-6-10-13-23-14-16-24(17-15-23)18-25-21(27)26-20(22-25)19-11-8-7-9-12-19/h7-9,11-12H,2-6,10,13-18H2,1H3
InChIKeyVHRZJEXXNQZQLA-UHFFFAOYSA-N
MW388.58 g/mol
LogP4.81
Rot. Bonds10

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

3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 155558431) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID155558431
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C21H32N4OS/c1-2-3-4-5-6-10-13-23-14-16-24(17-15-23)18-25-21(27)26-20(22-25)19-11-8-7-9-12-19/h7-9,11-12H,2-6,10,13-18H2,1H3
InChIKeyVHRZJEXXNQZQLA-UHFFFAOYSA-N
XLogP4.81
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (CID 155558431) is 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is CCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1.
What is the InChIKey of 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is VHRZJEXXNQZQLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-2-3-4-5-6-10-13-23-14-16-24(17-15-23)18-25-21(27)26-20(22-25)19-11-8-7-9-12-19/h7-9,11-12H,2-6,10,13-18H2,1H3.
What are the key properties of 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 388.58 g/mol, XLogP of 4.81, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-octylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 155558431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).