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

C27H44N4OS — CID 155565535

IUPAC5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C27H44N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-29-20-22-30(23-21-29)24-31-27(33)32-26(28-31)25-17-14-13-15-18-25/h13-15,17-18H,2-12,16,19-24H2,1H3
InChIKeyMLYFNAHWJNQMLX-UHFFFAOYSA-N
MW472.74 g/mol
LogP7.15
Rot. Bonds16

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

5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 155565535) has the molecular formula C27H44N4OS and a molecular weight of 472.74 g/mol. Its IUPAC name is 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID155565535
Molecular FormulaC27H44N4OS
Molecular Weight472.74 g/mol
Exact Mass472.32
IUPAC Name5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C27H44N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-29-20-22-30(23-21-29)24-31-27(33)32-26(28-31)25-17-14-13-15-18-25/h13-15,17-18H,2-12,16,19-24H2,1H3
InChIKeyMLYFNAHWJNQMLX-UHFFFAOYSA-N
XLogP7.15
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.74
LogP ≤ 57.15
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 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 155565535) is 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is CCCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1.
What is the InChIKey of 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is MLYFNAHWJNQMLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4OS/c1-2-3-4-5-6-7-8-9-10-11-12-16-19-29-20-22-30(23-21-29)24-31-27(33)32-26(28-31)25-17-14-13-15-18-25/h13-15,17-18H,2-12,16,19-24H2,1H3.
What are the key properties of 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 472.74 g/mol, XLogP of 7.15, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-phenyl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 155565535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).