[3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate

C23H19N3O4S — CID 55549622

IUPAC[3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate
SMILESO=C(CCc1nnc(-c2ccsc2)o1)Oc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H19N3O4S/c27-21(10-9-20-25-26-23(30-20)18-11-12-31-15-18)29-19-8-4-7-17(13-19)22(28)24-14-16-5-2-1-3-6-16/h1-8,11-13,15H,9-10,14H2,(H,24,28)
InChIKeyJYTDJINJJISBBW-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.27
Rot. Bonds8

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

[3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate (PubChem CID 55549622) has the molecular formula C23H19N3O4S and a molecular weight of 433.49 g/mol. Its IUPAC name is [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate.

Molecular Properties

Compound Name[3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate
PubChem CID55549622
Molecular FormulaC23H19N3O4S
Molecular Weight433.49 g/mol
Exact Mass433.11
IUPAC Name[3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate
SMILESO=C(CCc1nnc(-c2ccsc2)o1)Oc1cccc(C(=O)NCc2ccccc2)c1
InChIInChI=1S/C23H19N3O4S/c27-21(10-9-20-25-26-23(30-20)18-11-12-31-15-18)29-19-8-4-7-17(13-19)22(28)24-14-16-5-2-1-3-6-16/h1-8,11-13,15H,9-10,14H2,(H,24,28)
InChIKeyJYTDJINJJISBBW-UHFFFAOYSA-N
XLogP4.27
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3-(propylcarbamoylamino)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate
CID 56528840
(4-phenylphenyl)methyl 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate
CID 34485693
3-(5-phenyl-1,3,4-oxadiazol-2-yl)-N-(thiophen-3-ylmethyl)propanamide
CID 42567051
N-[[3-(piperidine-1-carbonyl)phenyl]methyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 55693142
N-[(4-methylphenyl)methyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 38039853
N-benzyl-3-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]propanamide
CID 110334876
[3-(benzylcarbamoyl)phenyl] 4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanoate
CID 55754589
N-(3-pyridin-3-ylpropyl)-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 42521898
2-benzyl-5-thiophen-3-yl-1,3,4-oxadiazole
CID 29132376
N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 51886389
1-(3-acetamidophenyl)ethyl 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate
CID 48909568
[3-(benzylcarbamoyl)phenyl] 2-(2-methoxyphenoxy)acetate
CID 8879306

Frequently Asked Questions

What is the IUPAC name of [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate?
The IUPAC name of [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate (CID 55549622) is [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate.
What is the SMILES notation for [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate?
The canonical SMILES for [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate is O=C(CCc1nnc(-c2ccsc2)o1)Oc1cccc(C(=O)NCc2ccccc2)c1.
What is the InChIKey of [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate?
The InChIKey is JYTDJINJJISBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4S/c27-21(10-9-20-25-26-23(30-20)18-11-12-31-15-18)29-19-8-4-7-17(13-19)22(28)24-14-16-5-2-1-3-6-16/h1-8,11-13,15H,9-10,14H2,(H,24,28).
What are the key properties of [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate?
[3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate has a molecular weight of 433.49 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(benzylcarbamoyl)phenyl] 3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanoate is sourced from PubChem (CID 55549622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).