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

C31H52N4O2 — CID 135899023

IUPAC3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C31H52N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-25-35(26-24-34)29-20-18-28(19-21-29)27-30-32-31(36)37-33-30/h18-21H,2-17,22-27H2,1H3,(H,32,33,36)
InChIKeyQMVIJTCHNUELBZ-UHFFFAOYSA-N
MW512.78 g/mol
LogP7.34
Rot. Bonds20

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

3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135899023) has the molecular formula C31H52N4O2 and a molecular weight of 512.78 g/mol. Its IUPAC name is 3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135899023
Molecular FormulaC31H52N4O2
Molecular Weight512.78 g/mol
Exact Mass512.41
IUPAC Name3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C31H52N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-25-35(26-24-34)29-20-18-28(19-21-29)27-30-32-31(36)37-33-30/h18-21H,2-17,22-27H2,1H3,(H,32,33,36)
InChIKeyQMVIJTCHNUELBZ-UHFFFAOYSA-N
XLogP7.34
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.78
LogP ≤ 57.34
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-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135899023) is 3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QMVIJTCHNUELBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H52N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-34-23-25-35(26-24-34)29-20-18-28(19-21-29)27-30-32-31(36)37-33-30/h18-21H,2-17,22-27H2,1H3,(H,32,33,36).
What are the key properties of 3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 512.78 g/mol, XLogP of 7.34, 20 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-octadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135899023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).