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

C20H19N3O4S — CID 1114546

IUPACethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C20H19N3O4S/c1-2-26-19(25)15-8-10-16(11-9-15)21-17(24)13-28-20-23-22-18(27-20)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,24)
InChIKeyYYZKZDXHSNCHDD-UHFFFAOYSA-N
MW397.46 g/mol
LogP3.57
Rot. Bonds8

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

ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (PubChem CID 1114546) has the molecular formula C20H19N3O4S and a molecular weight of 397.46 g/mol. Its IUPAC name is ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
PubChem CID1114546
Molecular FormulaC20H19N3O4S
Molecular Weight397.46 g/mol
Exact Mass397.11
IUPAC Nameethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1
InChIInChI=1S/C20H19N3O4S/c1-2-26-19(25)15-8-10-16(11-9-15)21-17(24)13-28-20-23-22-18(27-20)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,24)
InChIKeyYYZKZDXHSNCHDD-UHFFFAOYSA-N
XLogP3.57
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 7994747
ethyl 4-[[2-[[5-[(4-ethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 34883175
N-(4-acetylphenyl)-2-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92658769
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060549
ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 986355
ethyl 4-[(5-benzyl-1,3,4-oxadiazole-2-carbonyl)amino]benzoate
CID 110393338
diethyl 5-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 2970180
ethyl 2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetate
CID 53265037
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 3943131
N-(4-ethoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060582
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate (CID 1114546) is ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2nnc(Cc3ccccc3)o2)cc1.
What is the InChIKey of ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
The InChIKey is YYZKZDXHSNCHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O4S/c1-2-26-19(25)15-8-10-16(11-9-15)21-17(24)13-28-20-23-22-18(27-20)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,24).
What are the key properties of ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate?
ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate has a molecular weight of 397.46 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 1114546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).