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

C21H21N3O5S — CID 648583

IUPACethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1
InChIInChI=1S/C21H21N3O5S/c1-3-27-20(26)15-8-6-9-16(11-15)22-18(25)13-30-21-24-23-19(29-21)12-28-17-10-5-4-7-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,25)
InChIKeyOPRUUGYGBCIQJC-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.86
Rot. Bonds9

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

ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 648583) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID648583
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1
InChIInChI=1S/C21H21N3O5S/c1-3-27-20(26)15-8-6-9-16(11-15)22-18(25)13-30-21-24-23-19(29-21)12-28-17-10-5-4-7-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,25)
InChIKeyOPRUUGYGBCIQJC-UHFFFAOYSA-N
XLogP3.86
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 648583) is ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(COc3ccccc3C)o2)c1.
What is the InChIKey of ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is OPRUUGYGBCIQJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-3-27-20(26)15-8-6-9-16(11-15)22-18(25)13-30-21-24-23-19(29-21)12-28-17-10-5-4-7-14(17)2/h4-11H,3,12-13H2,1-2H3,(H,22,25).
What are the key properties of ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 427.48 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[5-[(2-methylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 648583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).