[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate

C21H21N3O4 — CID 2994652

IUPAC[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIInChI=1S/C21H21N3O4/c1-14(2)24(21(26)17-11-7-8-12-18(17)27-15(3)25)13-19-22-20(23-28-19)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3
InChIKeyFYXCRAHWVHGCPM-UHFFFAOYSA-N
MW379.42 g/mol
LogP3.71
Rot. Bonds6

About [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate

[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate (PubChem CID 2994652) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate
PubChem CID2994652
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate
SMILESCC(=O)Oc1ccccc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C
InChIInChI=1S/C21H21N3O4/c1-14(2)24(21(26)17-11-7-8-12-18(17)27-15(3)25)13-19-22-20(23-28-19)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3
InChIKeyFYXCRAHWVHGCPM-UHFFFAOYSA-N
XLogP3.71
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylnaphthalene-1-carboxamide
CID 8836130
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-phenyl-N-propan-2-ylbenzamide
CID 17358753
2-chloro-4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 17020222
4-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2227137
2,3-dimethoxy-N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164402
2,3-dimethoxy-N-[[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 2980615
2-(2-methoxyphenoxy)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylacetamide
CID 2984807
2-chloro-N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 6494665
5-bromo-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylfuran-2-carboxamide
CID 2055188
2,6-dimethoxy-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-propan-2-ylbenzamide
CID 3164377
4-butoxy-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-N-propan-2-ylbenzamide
CID 2977160
[2-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methylcarbamoyl]phenyl] acetate
CID 8894982

Frequently Asked Questions

What is the IUPAC name of [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate?
The IUPAC name of [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate (CID 2994652) is [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate.
What is the SMILES notation for [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate?
The canonical SMILES for [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate is CC(=O)Oc1ccccc1C(=O)N(Cc1nc(-c2ccccc2)no1)C(C)C.
What is the InChIKey of [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate?
The InChIKey is FYXCRAHWVHGCPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(2)24(21(26)17-11-7-8-12-18(17)27-15(3)25)13-19-22-20(23-28-19)16-9-5-4-6-10-16/h4-12,14H,13H2,1-3H3.
What are the key properties of [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate?
[2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate has a molecular weight of 379.42 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl-propan-2-ylcarbamoyl]phenyl] acetate is sourced from PubChem (CID 2994652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).