Ethyl 4-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]acetyl]amino]benzoate
Basic information
- CAS
1023441-49-7- Standard SMILES
CCOC(=O)c1ccc(NC(=O)CSc2nnc(COc3c(C)cccc3C)o2)cc1- InChIKey
JCMCXBYCIISQSK-UHFFFAOYSA-N- Molecular formula
- C22H23N3O5S
- Average molar mass
- 441.5 g/mol
- Monoisotopic mass
- 441.13584202
Names & identifiers
- Preferred name
- Ethyl 4-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]acetyl]amino]benzoate
- IUPAC
- ethyl 4-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
Names & synonyms
DTXSID0011195111023441-49-7Ethyl 4-[[2-[[5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]thio]acetyl]amino]benzoateEthyl 4-[2-({5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl}sulfanyl)acetamido]benzoate
Database identifiers
- CAS
1023441-49-7- PubChem CID
- 3967796
- DTXSID
DTXSID001119511
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 129 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 10
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 577
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Compound notes
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