ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate

C16H15F2N3O5S — CID 7502485

IUPACethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nnc(CNC(=O)c2c(F)cccc2F)o1)C(C)=O
InChIInChI=1S/C16H15F2N3O5S/c1-3-25-15(24)13(8(2)22)27-16-21-20-11(26-16)7-19-14(23)12-9(17)5-4-6-10(12)18/h4-6,13H,3,7H2,1-2H3,(H,19,23)/t13-/m1/s1
InChIKeyYIVRJTQLZNZTMD-CYBMUJFWSA-N
MW399.38 g/mol
LogP1.89
Rot. Bonds8

About ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate

ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate (PubChem CID 7502485) has the molecular formula C16H15F2N3O5S and a molecular weight of 399.38 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
PubChem CID7502485
Molecular FormulaC16H15F2N3O5S
Molecular Weight399.38 g/mol
Exact Mass399.07
IUPAC Nameethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
SMILESCCOC(=O)[C@H](Sc1nnc(CNC(=O)c2c(F)cccc2F)o1)C(C)=O
InChIInChI=1S/C16H15F2N3O5S/c1-3-25-15(24)13(8(2)22)27-16-21-20-11(26-16)7-19-14(23)12-9(17)5-4-6-10(12)18/h4-6,13H,3,7H2,1-2H3,(H,19,23)/t13-/m1/s1
InChIKeyYIVRJTQLZNZTMD-CYBMUJFWSA-N
XLogP1.89
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
CID 7502478
(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502491
N-[(5-butylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]-2,6-difluorobenzamide
CID 7502437
ethyl (2S)-2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502187
2,6-difluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502466
2,6-difluoro-N-[[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205306
N-[[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]-2,6-difluorobenzamide
CID 18562132
2,6-difluoro-N-[[5-(2-pyrrolidin-1-ylethylsulfanyl)-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502463
2-chloro-6-fluoro-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 110318346
ethyl 2-[[5-(4-aminophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 134066175
methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 44921321
2,6-difluoro-N-[[5-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 18562124

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The IUPAC name of ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate (CID 7502485) is ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate is CCOC(=O)[C@H](Sc1nnc(CNC(=O)c2c(F)cccc2F)o1)C(C)=O.
What is the InChIKey of ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
The InChIKey is YIVRJTQLZNZTMD-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H15F2N3O5S/c1-3-25-15(24)13(8(2)22)27-16-21-20-11(26-16)7-19-14(23)12-9(17)5-4-6-10(12)18/h4-6,13H,3,7H2,1-2H3,(H,19,23)/t13-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate?
ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate has a molecular weight of 399.38 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate is sourced from PubChem (CID 7502485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).