1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate

C21H21N3O5 — CID 18277672

IUPAC1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)c3cccc(C)c3NC(C)=O)o2)cc1
InChIInChI=1S/C21H21N3O5/c1-12-6-5-7-17(18(12)22-14(3)25)21(26)28-13(2)19-23-24-20(29-19)15-8-10-16(27-4)11-9-15/h5-11,13H,1-4H3,(H,22,25)
InChIKeyOYOQQUTTXOFXNR-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.93
Rot. Bonds6

About 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate

1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate (PubChem CID 18277672) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate.

Molecular Properties

Compound Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate
PubChem CID18277672
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate
SMILESCOc1ccc(-c2nnc(C(C)OC(=O)c3cccc(C)c3NC(C)=O)o2)cc1
InChIInChI=1S/C21H21N3O5/c1-12-6-5-7-17(18(12)22-14(3)25)21(26)28-13(2)19-23-24-20(29-19)15-8-10-16(27-4)11-9-15/h5-11,13H,1-4H3,(H,22,25)
InChIKeyOYOQQUTTXOFXNR-UHFFFAOYSA-N
XLogP3.93
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-acetamido-3-methylbenzoate
CID 30603830
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-methylbenzoate
CID 9202539
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] naphthalene-1-carboxylate
CID 9290248
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethoxybenzoate
CID 9203464
[(1R)-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,3-dimethylbenzoate
CID 9417290
[(1R)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644714
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 8644708
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2-ethoxybenzoate
CID 9197557
[(1S)-1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl] 3,4-dimethylbenzoate
CID 9290691
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-methylfuran-2-carboxylate
CID 18283702
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-hydroxy-3-methoxybenzoate
CID 46824784
1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-fluoro-4-methoxybenzoate
CID 55393598

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate?
The IUPAC name of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate (CID 18277672) is 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate.
What is the SMILES notation for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate?
The canonical SMILES for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate is COc1ccc(-c2nnc(C(C)OC(=O)c3cccc(C)c3NC(C)=O)o2)cc1.
What is the InChIKey of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate?
The InChIKey is OYOQQUTTXOFXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-6-5-7-17(18(12)22-14(3)25)21(26)28-13(2)19-23-24-20(29-19)15-8-10-16(27-4)11-9-15/h5-11,13H,1-4H3,(H,22,25).
What are the key properties of 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate?
1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate has a molecular weight of 395.42 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl 2-acetamido-3-methylbenzoate is sourced from PubChem (CID 18277672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).