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

C19H18N4O6S — CID 4168757

IUPACethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1
InChIInChI=1S/C19H18N4O6S/c1-2-27-18(26)12-5-7-13(8-6-12)21-15(24)11-30-19-23-22-16(29-19)10-20-17(25)14-4-3-9-28-14/h3-9H,2,10-11H2,1H3,(H,20,25)(H,21,24)
InChIKeyYOXURHJLLLRXLG-UHFFFAOYSA-N
MW430.44 g/mol
LogP2.50
Rot. Bonds9

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

ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 4168757) has the molecular formula C19H18N4O6S and a molecular weight of 430.44 g/mol. Its IUPAC name is ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID4168757
Molecular FormulaC19H18N4O6S
Molecular Weight430.44 g/mol
Exact Mass430.09
IUPAC Nameethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1
InChIInChI=1S/C19H18N4O6S/c1-2-27-18(26)12-5-7-13(8-6-12)21-15(24)11-30-19-23-22-16(29-19)10-20-17(25)14-4-3-9-28-14/h3-9H,2,10-11H2,1H3,(H,20,25)(H,21,24)
InChIKeyYOXURHJLLLRXLG-UHFFFAOYSA-N
XLogP2.50
TPSA136.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

Methyl 3-[({[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)amino]benzoate
CID 1160631
N-{[5-({[(4-Chlorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 4083856
2-{5-[(4-Fluoro-phenylamino)-methyl]-[1,3,4]oxadiazol-2-ylsulfanyl}-1-[4-(furan-2-carbonyl)-piperazin-1-yl]-ethanone
CID 653683
Ethyl 4-({[(5-{[(2-fluorobenzoyl)amino]methyl}-1,3,4-oxadiazol-2-yl)thio]acetyl}amino)benzoate
CID 3235962
N-{[5-({2-[(2,5-dimethoxyphenyl)amino]-2-oxoethyl}thio)-1,3,4-oxadiazol-2-yl]methyl}-2-furamide
CID 3239607
N-[(5-{[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-furamide
CID 3243591
N-{[5-({[(3-Chlorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 3527826
N-[(5-{[2-(2,3-dihydro-1H-indol-1-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-furamide
CID 3597469
N-[(5-{[2-(3,4-dihydroquinolin-1(2H)-yl)-2-oxoethyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-furamide
CID 4074362
N-{[5-({[(3-Fluorophenyl)carbamoyl]methyl}sulfanyl)-1,3,4-oxadiazol-2-YL]methyl}furan-2-carboxamide
CID 4074952
N-[[5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]methyl]furan-2-carboxamide
CID 5189191
N-[(5-{[(2E)-3-phenylprop-2-enyl]thio}-1,3,4-oxadiazol-2-yl)methyl]-2-furamide
CID 5771403

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 4168757) is ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(CNC(=O)c3ccco3)o2)cc1.
What is the InChIKey of ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is YOXURHJLLLRXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S/c1-2-27-18(26)12-5-7-13(8-6-12)21-15(24)11-30-19-23-22-16(29-19)10-20-17(25)14-4-3-9-28-14/h3-9H,2,10-11H2,1H3,(H,20,25)(H,21,24).
What are the key properties of ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 430.44 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[[5-[(furan-2-carbonylamino)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 4168757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).