ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

C22H23N3O6S — CID 653792

IUPACethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccccc1
InChIInChI=1S/C22H23N3O6S/c1-4-30-20(27)13-25(16-8-6-5-7-9-16)19(26)14-32-22-24-23-21(31-22)15-10-11-17(28-2)18(12-15)29-3/h5-12H,4,13-14H2,1-3H3
InChIKeyYIHJRQHPXXUKIX-UHFFFAOYSA-N
MW457.51 g/mol
LogP3.44
Rot. Bonds10

About ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate

ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate (PubChem CID 653792) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
PubChem CID653792
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Nameethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccccc1
InChIInChI=1S/C22H23N3O6S/c1-4-30-20(27)13-25(16-8-6-5-7-9-16)19(26)14-32-22-24-23-21(31-22)15-10-11-17(28-2)18(12-15)29-3/h5-12H,4,13-14H2,1-3H3
InChIKeyYIHJRQHPXXUKIX-UHFFFAOYSA-N
XLogP3.44
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate (CID 653792) is ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccccc1.
What is the InChIKey of ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
The InChIKey is YIHJRQHPXXUKIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-4-30-20(27)13-25(16-8-6-5-7-9-16)19(26)14-32-22-24-23-21(31-22)15-10-11-17(28-2)18(12-15)29-3/h5-12H,4,13-14H2,1-3H3.
What are the key properties of ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate?
ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate has a molecular weight of 457.51 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]anilino)acetate is sourced from PubChem (CID 653792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).