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

C22H22FN3O6S — CID 652722

IUPACethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O6S/c1-4-31-20(28)12-26(16-8-6-15(23)7-9-16)19(27)13-33-22-25-24-21(32-22)14-5-10-17(29-2)18(11-14)30-3/h5-11H,4,12-13H2,1-3H3
InChIKeyONGNWLKPNKAURI-UHFFFAOYSA-N
MW475.50 g/mol
LogP3.58
Rot. Bonds10

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

ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate (PubChem CID 652722) has the molecular formula C22H22FN3O6S and a molecular weight of 475.50 g/mol. Its IUPAC name is ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate.

Molecular Properties

Compound Nameethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate
PubChem CID652722
Molecular FormulaC22H22FN3O6S
Molecular Weight475.50 g/mol
Exact Mass475.12
IUPAC Nameethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate
SMILESCCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccc(F)cc1
InChIInChI=1S/C22H22FN3O6S/c1-4-31-20(28)12-26(16-8-6-15(23)7-9-16)19(27)13-33-22-25-24-21(32-22)14-5-10-17(29-2)18(11-14)30-3/h5-11H,4,12-13H2,1-3H3
InChIKeyONGNWLKPNKAURI-UHFFFAOYSA-N
XLogP3.58
TPSA103.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate with MolForge

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Related Compounds

((4-Fluoro-phenyl)-{2-[5-(3-methoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-amino)-acetic acid ethyl ester
CID 644711
({2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 653792
2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylmethylsulfanyl]-3-(tetrahydro-furan-2-ylmethyl)-3H-quinazolin-4-one
CID 654707
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2155755
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155812
N-Benzyl-2-{[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-N-methylacetamide
CID 9362310
2-{[5-(3-Methoxyphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}-N-methyl-N-phenylacetamide
CID 16015973
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,6-difluorophenyl)acetamide
CID 2092783
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2487566
N-(4-acetamidophenyl)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 3568561
4-[4-[5-(3,4,5-Trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]phenyl]morpholine
CID 646780
2-((5-(3,4-Dimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)-1-(indolin-1-yl)ethanone
CID 1164118

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]-4-fluoroanilino)acetate?
The IUPAC name of ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate (CID 652722) is ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate.
What is the SMILES notation for ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate?
The canonical SMILES for ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate is CCOC(=O)CN(C(=O)CSc1nnc(-c2ccc(OC)c(OC)c2)o1)c1ccc(F)cc1.
What is the InChIKey of ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate?
The InChIKey is ONGNWLKPNKAURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN3O6S/c1-4-31-20(28)12-26(16-8-6-15(23)7-9-16)19(27)13-33-22-25-24-21(32-22)14-5-10-17(29-2)18(11-14)30-3/h5-11H,4,12-13H2,1-3H3.
What are the key properties of ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate?
ethyl 2-(N-[2-[[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]-4-fluoroanilino)acetate has a molecular weight of 475.50 g/mol, XLogP of 3.58, 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]-4-fluoroanilino)acetate is sourced from PubChem (CID 652722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).