N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide

C22H24N4O3 — CID 645898

IUPACN-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H24N4O3/c27-20(16-26-21(24-29-22(26)28)17-8-4-3-5-9-17)23-18-10-12-19(13-11-18)25-14-6-1-2-7-15-25/h3-5,8-13H,1-2,6-7,14-16H2,(H,23,27)
InChIKeyQYZONTUHXKCMNB-UHFFFAOYSA-N
MW392.46 g/mol
LogP3.52
Rot. Bonds5

About N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide

N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide (PubChem CID 645898) has the molecular formula C22H24N4O3 and a molecular weight of 392.46 g/mol. Its IUPAC name is N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide.

Molecular Properties

Compound NameN-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide
PubChem CID645898
Molecular FormulaC22H24N4O3
Molecular Weight392.46 g/mol
Exact Mass392.18
IUPAC NameN-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide
SMILESO=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(N2CCCCCC2)cc1
InChIInChI=1S/C22H24N4O3/c27-20(16-26-21(24-29-22(26)28)17-8-4-3-5-9-17)23-18-10-12-19(13-11-18)25-14-6-1-2-7-15-25/h3-5,8-13H,1-2,6-7,14-16H2,(H,23,27)
InChIKeyQYZONTUHXKCMNB-UHFFFAOYSA-N
XLogP3.52
TPSA80.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide?
The IUPAC name of N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide (CID 645898) is N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide.
What is the SMILES notation for N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide?
The canonical SMILES for N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide is O=C(Cn1c(-c2ccccc2)noc1=O)Nc1ccc(N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide?
The InChIKey is QYZONTUHXKCMNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3/c27-20(16-26-21(24-29-22(26)28)17-8-4-3-5-9-17)23-18-10-12-19(13-11-18)25-14-6-1-2-7-15-25/h3-5,8-13H,1-2,6-7,14-16H2,(H,23,27).
What are the key properties of N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide?
N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide has a molecular weight of 392.46 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-yl)phenyl]-2-(5-oxo-3-phenyl-1,2,4-oxadiazol-4-yl)acetamide is sourced from PubChem (CID 645898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).