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

C29H48N4O2 — CID 135899022

IUPAC3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C29H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-21-23-33(24-22-32)27-18-16-26(17-19-27)25-28-30-29(34)35-31-28/h16-19H,2-15,20-25H2,1H3,(H,30,31,34)
InChIKeyGECFBNZUIZKPOM-UHFFFAOYSA-N
MW484.73 g/mol
LogP6.56
Rot. Bonds18

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

3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135899022) has the molecular formula C29H48N4O2 and a molecular weight of 484.73 g/mol. Its IUPAC name is 3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135899022
Molecular FormulaC29H48N4O2
Molecular Weight484.73 g/mol
Exact Mass484.38
IUPAC Name3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C29H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-21-23-33(24-22-32)27-18-16-26(17-19-27)25-28-30-29(34)35-31-28/h16-19H,2-15,20-25H2,1H3,(H,30,31,34)
InChIKeyGECFBNZUIZKPOM-UHFFFAOYSA-N
XLogP6.56
TPSA65.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.73
LogP ≤ 56.56
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-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135899022) is 3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCCCN1CCN(c2ccc(Cc3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is GECFBNZUIZKPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H48N4O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-21-23-33(24-22-32)27-18-16-26(17-19-27)25-28-30-29(34)35-31-28/h16-19H,2-15,20-25H2,1H3,(H,30,31,34).
What are the key properties of 3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[4-(4-hexadecylpiperazin-1-yl)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 484.73 g/mol, XLogP of 6.56, 18 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)phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135899022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).