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

C16H17F2N3O4S — CID 7502478

IUPACethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(CNC(=O)c2c(F)cccc2F)o1
InChIInChI=1S/C16H17F2N3O4S/c1-3-11(15(23)24-4-2)26-16-21-20-12(25-16)8-19-14(22)13-9(17)6-5-7-10(13)18/h5-7,11H,3-4,8H2,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyLRZQNZVUZFHHQF-LLVKDONJSA-N
MW385.39 g/mol
LogP2.71
Rot. Bonds8

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

ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (PubChem CID 7502478) has the molecular formula C16H17F2N3O4S and a molecular weight of 385.39 g/mol. Its IUPAC name is ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
PubChem CID7502478
Molecular FormulaC16H17F2N3O4S
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Nameethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate
SMILESCCOC(=O)[C@@H](CC)Sc1nnc(CNC(=O)c2c(F)cccc2F)o1
InChIInChI=1S/C16H17F2N3O4S/c1-3-11(15(23)24-4-2)26-16-21-20-12(25-16)8-19-14(22)13-9(17)6-5-7-10(13)18/h5-7,11H,3-4,8H2,1-2H3,(H,19,22)/t11-/m1/s1
InChIKeyLRZQNZVUZFHHQF-LLVKDONJSA-N
XLogP2.71
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-3-oxobutanoate
CID 7502485
(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
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
diethyl 2-[(2,6-difluorobenzoyl)amino]propanedioate
CID 59587668

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]butanoate?
The IUPAC name of ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate (CID 7502478) is ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate.
What is the SMILES notation for ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The canonical SMILES for ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate is CCOC(=O)[C@@H](CC)Sc1nnc(CNC(=O)c2c(F)cccc2F)o1.
What is the InChIKey of ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
The InChIKey is LRZQNZVUZFHHQF-LLVKDONJSA-N. The full InChI is InChI=1S/C16H17F2N3O4S/c1-3-11(15(23)24-4-2)26-16-21-20-12(25-16)8-19-14(22)13-9(17)6-5-7-10(13)18/h5-7,11H,3-4,8H2,1-2H3,(H,19,22)/t11-/m1/s1.
What are the key properties of ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate?
ethyl (2R)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]butanoate has a molecular weight of 385.39 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]butanoate is sourced from PubChem (CID 7502478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).