3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one

C31H50N4O3 — CID 135899015

IUPAC3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C31H50N4O3/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)30(36)28-20-18-27(19-21-28)29-32-31(37)38-33-29/h18-21H,2-17,22-26H2,1H3,(H,32,33,37)
InChIKeyHFNCDTLLKXJJMV-UHFFFAOYSA-N
MW526.77 g/mol
LogP7.05
Rot. Bonds19

About 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135899015) has the molecular formula C31H50N4O3 and a molecular weight of 526.77 g/mol. Its IUPAC name is 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135899015
Molecular FormulaC31H50N4O3
Molecular Weight526.77 g/mol
Exact Mass526.39
IUPAC Name3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C31H50N4O3/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)30(36)28-20-18-27(19-21-28)29-32-31(37)38-33-29/h18-21H,2-17,22-26H2,1H3,(H,32,33,37)
InChIKeyHFNCDTLLKXJJMV-UHFFFAOYSA-N
XLogP7.05
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.77
LogP ≤ 57.05
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-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135899015) is 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is HFNCDTLLKXJJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H50N4O3/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)30(36)28-20-18-27(19-21-28)29-32-31(37)38-33-29/h18-21H,2-17,22-26H2,1H3,(H,32,33,37).
What are the key properties of 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 526.77 g/mol, XLogP of 7.05, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-octadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135899015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).