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

C28H46N4O2 — CID 135899010

IUPAC3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C28H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-31-19-21-32(22-20-31)24-26-16-14-25(15-17-26)23-27-29-28(33)34-30-27/h14-17H,2-13,18-24H2,1H3,(H,29,30,33)
InChIKeyFTUJPAPOEPYXCC-UHFFFAOYSA-N
MW470.70 g/mol
LogP5.77
Rot. Bonds17

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

3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135899010) has the molecular formula C28H46N4O2 and a molecular weight of 470.70 g/mol. Its IUPAC name is 3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135899010
Molecular FormulaC28H46N4O2
Molecular Weight470.70 g/mol
Exact Mass470.36
IUPAC Name3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C28H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-31-19-21-32(22-20-31)24-26-16-14-25(15-17-26)23-27-29-28(33)34-30-27/h14-17H,2-13,18-24H2,1H3,(H,29,30,33)
InChIKeyFTUJPAPOEPYXCC-UHFFFAOYSA-N
XLogP5.77
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.70
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135899010) is 3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is FTUJPAPOEPYXCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-31-19-21-32(22-20-31)24-26-16-14-25(15-17-26)23-27-29-28(33)34-30-27/h14-17H,2-13,18-24H2,1H3,(H,29,30,33).
What are the key properties of 3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[4-[(4-tetradecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 470.70 g/mol, XLogP of 5.77, 17 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)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135899010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).