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

C26H43N5OS — CID 155544791

IUPAC5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1
InChIInChI=1S/C26H43N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-29-19-21-30(22-20-29)23-31-26(33)32-25(28-31)24-14-16-27-17-15-24/h14-17H,2-13,18-23H2,1H3
InChIKeyOINFSWFRSSZIQA-UHFFFAOYSA-N
MW473.73 g/mol
LogP6.54
Rot. Bonds16

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

5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (PubChem CID 155544791) has the molecular formula C26H43N5OS and a molecular weight of 473.73 g/mol. Its IUPAC name is 5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
PubChem CID155544791
Molecular FormulaC26H43N5OS
Molecular Weight473.73 g/mol
Exact Mass473.32
IUPAC Name5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1
InChIInChI=1S/C26H43N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-29-19-21-30(22-20-29)23-31-26(33)32-25(28-31)24-14-16-27-17-15-24/h14-17H,2-13,18-23H2,1H3
InChIKeyOINFSWFRSSZIQA-UHFFFAOYSA-N
XLogP6.54
TPSA50.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.73
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The IUPAC name of 5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione (CID 155544791) is 5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is CCCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccncc3)oc2=S)CC1.
What is the InChIKey of 5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
The InChIKey is OINFSWFRSSZIQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H43N5OS/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-29-19-21-30(22-20-29)23-31-26(33)32-25(28-31)24-14-16-27-17-15-24/h14-17H,2-13,18-23H2,1H3.
What are the key properties of 5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione?
5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione has a molecular weight of 473.73 g/mol, XLogP of 6.54, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-pyridin-4-yl-3-[(4-tetradecylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 155544791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).