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

C23H36N4OS — CID 155566237

IUPAC3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C23H36N4OS/c1-2-3-4-5-6-7-8-12-15-25-16-18-26(19-17-25)20-27-23(29)28-22(24-27)21-13-10-9-11-14-21/h9-11,13-14H,2-8,12,15-20H2,1H3
InChIKeyOPHKUQZVJLYVDX-UHFFFAOYSA-N
MW416.64 g/mol
LogP5.59
Rot. Bonds12

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

3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 155566237) has the molecular formula C23H36N4OS and a molecular weight of 416.64 g/mol. Its IUPAC name is 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID155566237
Molecular FormulaC23H36N4OS
Molecular Weight416.64 g/mol
Exact Mass416.26
IUPAC Name3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C23H36N4OS/c1-2-3-4-5-6-7-8-12-15-25-16-18-26(19-17-25)20-27-23(29)28-22(24-27)21-13-10-9-11-14-21/h9-11,13-14H,2-8,12,15-20H2,1H3
InChIKeyOPHKUQZVJLYVDX-UHFFFAOYSA-N
XLogP5.59
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.64
LogP ≤ 55.59
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (CID 155566237) is 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is CCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1.
What is the InChIKey of 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is OPHKUQZVJLYVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4OS/c1-2-3-4-5-6-7-8-12-15-25-16-18-26(19-17-25)20-27-23(29)28-22(24-27)21-13-10-9-11-14-21/h9-11,13-14H,2-8,12,15-20H2,1H3.
What are the key properties of 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 416.64 g/mol, XLogP of 5.59, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-decylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 155566237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).