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

C30H50N4O2 — CID 135899011

IUPAC3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C30H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-33-21-23-34(24-22-33)26-28-18-16-27(17-19-28)25-29-31-30(35)36-32-29/h16-19H,2-15,20-26H2,1H3,(H,31,32,35)
InChIKeyOHGIUXCURGDCJA-UHFFFAOYSA-N
MW498.76 g/mol
LogP6.55
Rot. Bonds19

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

3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135899011) has the molecular formula C30H50N4O2 and a molecular weight of 498.76 g/mol. Its IUPAC name is 3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135899011
Molecular FormulaC30H50N4O2
Molecular Weight498.76 g/mol
Exact Mass498.39
IUPAC Name3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C30H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-33-21-23-34(24-22-33)26-28-18-16-27(17-19-28)25-29-31-30(35)36-32-29/h16-19H,2-15,20-26H2,1H3,(H,31,32,35)
InChIKeyOHGIUXCURGDCJA-UHFFFAOYSA-N
XLogP6.55
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.76
LogP ≤ 56.55
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-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135899011) is 3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCCCN1CCN(Cc2ccc(Cc3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is OHGIUXCURGDCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-33-21-23-34(24-22-33)26-28-18-16-27(17-19-28)25-29-31-30(35)36-32-29/h16-19H,2-15,20-26H2,1H3,(H,31,32,35).
What are the key properties of 3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 498.76 g/mol, XLogP of 6.55, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(4-hexadecylpiperazin-1-yl)methyl]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135899011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).