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

C₂₁H₁₉N₃O₇S — CID 3882527

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

Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (PubChem CID 3882527) has the molecular formula C₂₁H₁₉N₃O₇S and a molecular weight of 457.46 g/mol. Its IUPAC name is dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• PubChem CID: 3882527
• Molecular Formula: C₂₁H₁₉N₃O₇S
• Molecular Weight: 457.46 g/mol
• Exact Mass: 457.09
• IUPAC Name: dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate
• SMILES: COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccccc3OC)o2)c1
• InChI: InChI=1S/C21H19N3O7S/c1-28-16-7-5-4-6-14(16)18-23-24-21(31-18)32-11-17(25)22-15-10-12(19(26)29-2)8-9-13(15)20(27)30-3/h4-10H,11H2,1-3H3,(H,22,25)
• InChIKey: QMUBJXZYKLVOCX-UHFFFAOYSA-N
• XLogP: 3.05
• TPSA: 129.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.46
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The IUPAC name of Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate (CID 3882527) is dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate.

What is the SMILES notation for Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The canonical SMILES for Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is COC(=O)c1ccc(C(=O)OC)c(NC(=O)CSc2nnc(-c3ccccc3OC)o2)c1.

What is the InChIKey of Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

The InChIKey is QMUBJXZYKLVOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O7S/c1-28-16-7-5-4-6-14(16)18-23-24-21(31-18)32-11-17(25)22-15-10-12(19(26)29-2)8-9-13(15)20(27)30-3/h4-10H,11H2,1-3H3,(H,22,25).

What are the key properties of Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate?

Dimethyl 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-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 2-[[2-[[5-(2-methoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetyl]amino]benzene-1,4-dicarboxylate is sourced from PubChem (CID 3882527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3882527 — identifiers, structure, computed properties (public domain)

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