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

C25H40N4OS — CID 155549448

IUPAC3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C25H40N4OS/c1-2-3-4-5-6-7-8-9-10-14-17-27-18-20-28(21-19-27)22-29-25(31)30-24(26-29)23-15-12-11-13-16-23/h11-13,15-16H,2-10,14,17-22H2,1H3
InChIKeyBMDJWYHVJDZUJQ-UHFFFAOYSA-N
MW444.69 g/mol
LogP6.37
Rot. Bonds14

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

3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (PubChem CID 155549448) has the molecular formula C25H40N4OS and a molecular weight of 444.69 g/mol. Its IUPAC name is 3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.

Molecular Properties

Compound Name3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
PubChem CID155549448
Molecular FormulaC25H40N4OS
Molecular Weight444.69 g/mol
Exact Mass444.29
IUPAC Name3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione
SMILESCCCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1
InChIInChI=1S/C25H40N4OS/c1-2-3-4-5-6-7-8-9-10-14-17-27-18-20-28(21-19-27)22-29-25(31)30-24(26-29)23-15-12-11-13-16-23/h11-13,15-16H,2-10,14,17-22H2,1H3
InChIKeyBMDJWYHVJDZUJQ-UHFFFAOYSA-N
XLogP6.37
TPSA37.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.69
LogP ≤ 56.37
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-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The IUPAC name of 3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione (CID 155549448) is 3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione.
What is the SMILES notation for 3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The canonical SMILES for 3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is CCCCCCCCCCCCN1CCN(Cn2nc(-c3ccccc3)oc2=S)CC1.
What is the InChIKey of 3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
The InChIKey is BMDJWYHVJDZUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N4OS/c1-2-3-4-5-6-7-8-9-10-14-17-27-18-20-28(21-19-27)22-29-25(31)30-24(26-29)23-15-12-11-13-16-23/h11-13,15-16H,2-10,14,17-22H2,1H3.
What are the key properties of 3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione?
3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione has a molecular weight of 444.69 g/mol, XLogP of 6.37, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-dodecylpiperazin-1-yl)methyl]-5-phenyl-1,3,4-oxadiazole-2-thione is sourced from PubChem (CID 155549448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).