methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

C14H14FN3O4S — CID 44921321

IUPACmethyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(CNC(=O)c2ccc(F)cc2)o1
InChIInChI=1S/C14H14FN3O4S/c1-8(13(20)21-2)23-14-18-17-11(22-14)7-16-12(19)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,19)
InChIKeyFMVWLUMBHPQQPL-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.79
Rot. Bonds6

About methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate

methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (PubChem CID 44921321) has the molecular formula C14H14FN3O4S and a molecular weight of 339.35 g/mol. Its IUPAC name is methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
PubChem CID44921321
Molecular FormulaC14H14FN3O4S
Molecular Weight339.35 g/mol
Exact Mass339.07
IUPAC Namemethyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
SMILESCOC(=O)C(C)Sc1nnc(CNC(=O)c2ccc(F)cc2)o1
InChIInChI=1S/C14H14FN3O4S/c1-8(13(20)21-2)23-14-18-17-11(22-14)7-16-12(19)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,19)
InChIKeyFMVWLUMBHPQQPL-UHFFFAOYSA-N
XLogP1.79
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502252
ethyl (2S)-2-[[5-(benzamidomethyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502187
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502261
(2S)-2-[[5-[[(4-tert-butylbenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7502260
4-fluoro-N-[[5-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7488009
4-fluoro-N-[[5-[(4-methylphenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502346
(2S)-2-[[5-[[(2,6-difluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoic acid
CID 7502491
4-fluoro-N-[(5-phenacylsulfanyl-1,3,4-oxadiazol-2-yl)methyl]benzamide
CID 7205279
4-fluoro-N-[[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7502338
4-fluoro-N-[[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205260
4-fluoro-N-[[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 18562088
4-fluoro-N-[[5-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]benzamide
CID 7205274

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The IUPAC name of methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate (CID 44921321) is methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate.
What is the SMILES notation for methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The canonical SMILES for methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is COC(=O)C(C)Sc1nnc(CNC(=O)c2ccc(F)cc2)o1.
What is the InChIKey of methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
The InChIKey is FMVWLUMBHPQQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4S/c1-8(13(20)21-2)23-14-18-17-11(22-14)7-16-12(19)9-3-5-10(15)6-4-9/h3-6,8H,7H2,1-2H3,(H,16,19).
What are the key properties of methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate?
methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate has a molecular weight of 339.35 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[5-[[(4-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate is sourced from PubChem (CID 44921321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).