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

C21H19FN4O5S — CID 3235962

IUPACethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1
InChIInChI=1S/C21H19FN4O5S/c1-2-30-20(29)13-7-9-14(10-8-13)24-17(27)12-32-21-26-25-18(31-21)11-23-19(28)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,27)
InChIKeyRNUHGLXFONEHBD-UHFFFAOYSA-N
MW458.47 g/mol
LogP3.05
Rot. Bonds9

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

ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 3235962) has the molecular formula C21H19FN4O5S and a molecular weight of 458.47 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID3235962
Molecular FormulaC21H19FN4O5S
Molecular Weight458.47 g/mol
Exact Mass458.11
IUPAC Nameethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1
InChIInChI=1S/C21H19FN4O5S/c1-2-30-20(29)13-7-9-14(10-8-13)24-17(27)12-32-21-26-25-18(31-21)11-23-19(28)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,27)
InChIKeyRNUHGLXFONEHBD-UHFFFAOYSA-N
XLogP3.05
TPSA123.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

Ethyl 4-({[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 6494320
Ethyl 4-({[(5-{[(2-chloro-6-fluorobenzoyl)amino]methyl}-1,3,4-oxadiazol-2-yl)thio]acetyl}amino)benzoate
CID 3238608
2-Fluoro-N-{[5-({[(2-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 3423767
2-Fluoro-N-{[5-({[(4-methylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 5143821
2-Fluoro-N-{[5-({[(3-methoxyphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}benzamide
CID 3661507
Ethyl 4-({[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl}amino)benzoate
CID 3899739
N-(4-{2-oxo-3-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-3,6-dihydro-2H-1,3,4-thiadiazin-5-yl}phenyl)acetamide
CID 1047099
2-[5-(4-Fluoro-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-N-(2-morpholin-4-yl-phenyl)-acetamide
CID 1073148
N-{[5-({[(2-Fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-4-methoxybenzamide
CID 4144954
N-{[5-({[(3-Fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-4-methoxybenzamide
CID 4154093
N-{[5-({[(4-Ethylphenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}-4-methoxybenzamide
CID 4154094
Ethyl 4-(2-((5-((furan-2-carboxamido)methyl)-1,3,4-oxadiazol-2-yl)thio)acetamido)benzoate
CID 4168757

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 3235962) is ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccccc3F)o2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is RNUHGLXFONEHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5S/c1-2-30-20(29)13-7-9-14(10-8-13)24-17(27)12-32-21-26-25-18(31-21)11-23-19(28)15-5-3-4-6-16(15)22/h3-10H,2,11-12H2,1H3,(H,23,28)(H,24,27).
What are the key properties of ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 458.47 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[[(2-fluorobenzoyl)amino]methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 3235962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).