dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

C21H19N3O7S — CID 4263503

IUPACdimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3OC)o2)cc(C(=O)OC)c1
InChIInChI=1S/C21H19N3O7S/c1-28-16-7-5-4-6-15(16)18-23-24-21(31-18)32-11-17(25)22-14-9-12(19(26)29-2)8-13(10-14)20(27)30-3/h4-10H,11H2,1-3H3,(H,22,25)
InChIKeyAAKOTQVWNKSRGM-UHFFFAOYSA-N
MW457.46 g/mol
LogP3.05
Rot. Bonds8

About dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate

dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (PubChem CID 4263503) has the molecular formula C21H19N3O7S and a molecular weight of 457.46 g/mol. Its IUPAC name is dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
PubChem CID4263503
Molecular FormulaC21H19N3O7S
Molecular Weight457.46 g/mol
Exact Mass457.09
IUPAC Namedimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3OC)o2)cc(C(=O)OC)c1
InChIInChI=1S/C21H19N3O7S/c1-28-16-7-5-4-6-15(16)18-23-24-21(31-18)32-11-17(25)22-14-9-12(19(26)29-2)8-13(10-14)20(27)30-3/h4-10H,11H2,1-3H3,(H,22,25)
InChIKeyAAKOTQVWNKSRGM-UHFFFAOYSA-N
XLogP3.05
TPSA129.85 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.46
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate with MolForge

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Related Compounds

dimethyl 5-[[2-[(5-naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 4990658
N-(3-methoxyphenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4534088
dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
CID 3882527
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4543473
N-(4-fluorophenyl)-2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 4274089
methyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzoate
CID 4283660
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3900794
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
CID 4208499
dimethyl 5-[[2-[(5-naphthalen-2-yl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate
CID 3913763
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4576042
2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,4,6-trichlorophenyl)acetamide
CID 5139665
N-(3,4-difluorophenyl)-2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]acetamide
CID 17484807

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate (CID 4263503) is dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)CSc2nnc(-c3ccccc3OC)o2)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
The InChIKey is AAKOTQVWNKSRGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-28-16-7-5-4-6-15(16)18-23-24-21(31-18)32-11-17(25)22-14-9-12(19(26)29-2)8-13(10-14)20(27)30-3/h4-10H,11H2,1-3H3,(H,22,25).
What are the key properties of dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate?
dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate has a molecular weight of 457.46 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 4263503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).