[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate

C23H25N3O4 — CID 55754589

IUPAC[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCC(C)c1noc(CCCC(=O)Oc2cccc(C(=O)NCc3ccccc3)c2)n1
InChIInChI=1S/C23H25N3O4/c1-16(2)22-25-20(30-26-22)12-7-13-21(27)29-19-11-6-10-18(14-19)23(28)24-15-17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H,24,28)
InChIKeyACPMSTXRVMXHJH-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.05
Rot. Bonds9

About [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate

[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate (PubChem CID 55754589) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate
PubChem CID55754589
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate
SMILESCC(C)c1noc(CCCC(=O)Oc2cccc(C(=O)NCc3ccccc3)c2)n1
InChIInChI=1S/C23H25N3O4/c1-16(2)22-25-20(30-26-22)12-7-13-21(27)29-19-11-6-10-18(14-19)23(28)24-15-17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H,24,28)
InChIKeyACPMSTXRVMXHJH-UHFFFAOYSA-N
XLogP4.05
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate
CID 55549622
N-[[2-(hydroxymethyl)phenyl]methyl]-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanamide
CID 110908899
3-chloro-N-[2-oxo-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propylamino]ethyl]benzamide
CID 49084815
N-benzyl-3-[(2S)-1-(benzylamino)-1-oxopropan-2-yl]oxybenzamide
CID 9253337
N-methyl-N-propan-2-yl-4-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoylamino]methyl]benzamide
CID 55760328
4-(benzylamino)-3-nitro-N-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]benzamide
CID 86904266
3-nitro-N'-[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoyl]benzohydrazide
CID 55752242
N-benzyl-3-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methoxy]benzamide
CID 9354144
[3-(benzylcarbamoyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 8879306
3-[3-(benzylamino)-3-oxopropanoyl]oxybenzoic acid
CID 46229593
3-methoxy-N-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)propyl]benzamide
CID 110293645
4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-N-(pyridin-2-ylmethyl)butanamide
CID 47029635

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate (CID 55754589) is [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate is CC(C)c1noc(CCCC(=O)Oc2cccc(C(=O)NCc3ccccc3)c2)n1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
The InChIKey is ACPMSTXRVMXHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16(2)22-25-20(30-26-22)12-7-13-21(27)29-19-11-6-10-18(14-19)23(28)24-15-17-8-4-3-5-9-17/h3-6,8-11,14,16H,7,12-13,15H2,1-2H3,(H,24,28).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate?
[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate has a molecular weight of 407.47 g/mol, XLogP of 4.05, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate is sourced from PubChem (CID 55754589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).