3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one

C27H44N4O2 — CID 135899021

IUPAC3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C27H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-19-21-31(22-20-30)25-16-14-24(15-17-25)23-26-28-27(32)33-29-26/h14-17H,2-13,18-23H2,1H3,(H,28,29,32)
InChIKeyADGVIZHVXUKABB-UHFFFAOYSA-N
MW456.68 g/mol
LogP5.78
Rot. Bonds16

About 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135899021) has the molecular formula C27H44N4O2 and a molecular weight of 456.68 g/mol. Its IUPAC name is 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135899021
Molecular FormulaC27H44N4O2
Molecular Weight456.68 g/mol
Exact Mass456.35
IUPAC Name3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C27H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-19-21-31(22-20-30)25-16-14-24(15-17-25)23-26-28-27(32)33-29-26/h14-17H,2-13,18-23H2,1H3,(H,28,29,32)
InChIKeyADGVIZHVXUKABB-UHFFFAOYSA-N
XLogP5.78
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.68
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135899021) is 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ADGVIZHVXUKABB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-19-21-31(22-20-30)25-16-14-24(15-17-25)23-26-28-27(32)33-29-26/h14-17H,2-13,18-23H2,1H3,(H,28,29,32).
What are the key properties of 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 456.68 g/mol, XLogP of 5.78, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-tetradecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135899021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).