4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

C20H19N3O7S — CID 2392265

IUPAC4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O7S/c1-27-14-8-12(9-15(28-2)17(14)29-3)18-22-23-20(30-18)31-10-16(24)21-13-6-4-11(5-7-13)19(25)26/h4-9H,10H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyJEYPTAVKLRNUSR-UHFFFAOYSA-N
MW445.45 g/mol
LogP3.19
Rot. Bonds9

About 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid

4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (PubChem CID 2392265) has the molecular formula C20H19N3O7S and a molecular weight of 445.45 g/mol. Its IUPAC name is 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
PubChem CID2392265
Molecular FormulaC20H19N3O7S
Molecular Weight445.45 g/mol
Exact Mass445.09
IUPAC Name4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
SMILESCOc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc(OC)c1OC
InChIInChI=1S/C20H19N3O7S/c1-27-14-8-12(9-15(28-2)17(14)29-3)18-22-23-20(30-18)31-10-16(24)21-13-6-4-11(5-7-13)19(25)26/h4-9H,10H2,1-3H3,(H,21,24)(H,25,26)
InChIKeyJEYPTAVKLRNUSR-UHFFFAOYSA-N
XLogP3.19
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.45
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

N-{4-[(1Z)-1-(hydroxyimino)ethyl]phenyl}-2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetamide (8e)
CID 122362929
({2-[5-(3,4-Dimethoxy-phenyl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetyl}-phenyl-amino)-acetic acid ethyl ester
CID 653792
2-(3,4-dimethoxyphenyl)-N-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 1301263
4-[({[5-(3,5-Dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]sulfanyl}acetyl)amino]benzoic acid
CID 1870462
1-(3,4-dihydroquinolin-1(2H)-yl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)ethanone
CID 2155812
4-[[2-[[5-(1,3-Benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzamide
CID 2707016
N-(2,3-dihydrobenzo[b][1,4]dioxin-6-yl)-2-((5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl)thio)acetamide
CID 4444634
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
N-[4-({[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl}acetyl)phenyl]acetamide
CID 3986405
N-(3-Cyanophenyl)-2-{[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-YL]sulfanyl}acetamide
CID 16016342

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid (CID 2392265) is 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is COc1cc(-c2nnc(SCC(=O)Nc3ccc(C(=O)O)cc3)o2)cc(OC)c1OC.
What is the InChIKey of 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
The InChIKey is JEYPTAVKLRNUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O7S/c1-27-14-8-12(9-15(28-2)17(14)29-3)18-22-23-20(30-18)31-10-16(24)21-13-6-4-11(5-7-13)19(25)26/h4-9H,10H2,1-3H3,(H,21,24)(H,25,26).
What are the key properties of 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid?
4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid has a molecular weight of 445.45 g/mol, XLogP of 3.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 2392265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).