[2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate

C19H17N3O4 — CID 8894978

IUPAC[2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C19H17N3O4/c1-12-6-5-7-14(10-12)18-21-17(26-22-18)11-20-19(24)15-8-3-4-9-16(15)25-13(2)23/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyPJLGCKAFYXWYQS-UHFFFAOYSA-N
MW351.36 g/mol
LogP2.90
Rot. Bonds5

About [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate

[2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate (PubChem CID 8894978) has the molecular formula C19H17N3O4 and a molecular weight of 351.36 g/mol. Its IUPAC name is [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
PubChem CID8894978
Molecular FormulaC19H17N3O4
Molecular Weight351.36 g/mol
Exact Mass351.12
IUPAC Name[2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)NCc1nc(-c2cccc(C)c2)no1
InChIInChI=1S/C19H17N3O4/c1-12-6-5-7-14(10-12)18-21-17(26-22-18)11-20-19(24)15-8-3-4-9-16(15)25-13(2)23/h3-10H,11H2,1-2H3,(H,20,24)
InChIKeyPJLGCKAFYXWYQS-UHFFFAOYSA-N
XLogP2.90
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 52.90
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

[2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894982
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 6459027
2-benzylsulfanyl-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]benzamide
CID 8796677
2-(2-methylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2997367
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 42797734
1-(3-methylphenyl)-3-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]urea
CID 6461873
N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-phenylprop-2-enamide
CID 71951744
2,4,5-trimethyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]benzamide
CID 100711700
(2S)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenoxypropanamide
CID 7393230
2-(2,5-dimethylphenoxy)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 2987985
N-[[3-(3-bromophenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylsulfanylbenzamide
CID 50874702
2-(4-ethoxyphenyl)-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]acetamide
CID 110322807

Frequently Asked Questions

What is the IUPAC name of [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate (CID 8894978) is [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)NCc1nc(-c2cccc(C)c2)no1.
What is the InChIKey of [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate?
The InChIKey is PJLGCKAFYXWYQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O4/c1-12-6-5-7-14(10-12)18-21-17(26-22-18)11-20-19(24)15-8-3-4-9-16(15)25-13(2)23/h3-10H,11H2,1-2H3,(H,20,24).
What are the key properties of [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate?
[2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate has a molecular weight of 351.36 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 8894978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).