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

C21H21N3O5S — CID 986355

IUPACethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)c1
InChIInChI=1S/C21H21N3O5S/c1-3-28-20(26)15-5-4-6-16(12-15)22-18(25)13-30-21-24-23-19(29-21)11-14-7-9-17(27-2)10-8-14/h4-10,12H,3,11,13H2,1-2H3,(H,22,25)
InChIKeyVSAJOACPRGPKDT-UHFFFAOYSA-N
MW427.48 g/mol
LogP3.58
Rot. Bonds9

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

ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (PubChem CID 986355) has the molecular formula C21H21N3O5S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
PubChem CID986355
Molecular FormulaC21H21N3O5S
Molecular Weight427.48 g/mol
Exact Mass427.12
IUPAC Nameethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)c1
InChIInChI=1S/C21H21N3O5S/c1-3-28-20(26)15-5-4-6-16(12-15)22-18(25)13-30-21-24-23-19(29-21)11-14-7-9-17(27-2)10-8-14/h4-10,12H,3,11,13H2,1-2H3,(H,22,25)
InChIKeyVSAJOACPRGPKDT-UHFFFAOYSA-N
XLogP3.58
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 ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

N-(3-chlorophenyl)-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 1298857
4-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 7800905
propan-2-yl 3-[[2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 19060590
ethyl 4-[[2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 1114546
2-[[5-[(4-ethylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-iodophenyl)acetamide
CID 92658768
2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2032833
N-carbamoyl-2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 7800788
ethyl 2-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42087998
N-[4-[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]phenyl]propanamide
CID 7800791
N-(4-ethoxyphenyl)-2-[[5-[(4-methylphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 19060582
methyl 3-[[2-[[5-[(3,5-dimethylphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 99944364
N-(3-bromophenyl)-2-[[5-[(4-methoxyphenoxy)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 92645281

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate (CID 986355) is ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is CCOC(=O)c1cccc(NC(=O)CSc2nnc(Cc3ccc(OC)cc3)o2)c1.
What is the InChIKey of ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
The InChIKey is VSAJOACPRGPKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5S/c1-3-28-20(26)15-5-4-6-16(12-15)22-18(25)13-30-21-24-23-19(29-21)11-14-7-9-17(27-2)10-8-14/h4-10,12H,3,11,13H2,1-2H3,(H,22,25).
What are the key properties of ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate?
ethyl 3-[[2-[[5-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate has a molecular weight of 427.48 g/mol, XLogP of 3.58, 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-[(4-methoxyphenyl)methyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate is sourced from PubChem (CID 986355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).