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

C27H42N4O3 — CID 135899013

IUPAC3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C27H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-19-21-31(22-20-30)26(32)24-16-14-23(15-17-24)25-28-27(33)34-29-25/h14-17H,2-13,18-22H2,1H3,(H,28,29,33)
InChIKeySQRCRMYSWTYSAM-UHFFFAOYSA-N
MW470.66 g/mol
LogP5.49
Rot. Bonds15

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

3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135899013) has the molecular formula C27H42N4O3 and a molecular weight of 470.66 g/mol. Its IUPAC name is 3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135899013
Molecular FormulaC27H42N4O3
Molecular Weight470.66 g/mol
Exact Mass470.33
IUPAC Name3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C27H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-19-21-31(22-20-30)26(32)24-16-14-23(15-17-24)25-28-27(33)34-29-25/h14-17H,2-13,18-22H2,1H3,(H,28,29,33)
InChIKeySQRCRMYSWTYSAM-UHFFFAOYSA-N
XLogP5.49
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.66
LogP ≤ 55.49
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-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135899013) is 3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is SQRCRMYSWTYSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-30-19-21-31(22-20-30)26(32)24-16-14-23(15-17-24)25-28-27(33)34-29-25/h14-17H,2-13,18-22H2,1H3,(H,28,29,33).
What are the key properties of 3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 470.66 g/mol, XLogP of 5.49, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-tetradecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135899013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).