methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate

C16H12N4O4 — CID 4111212

IUPACmethyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C16H12N4O4/c1-23-15(22)11-6-4-10(5-7-11)13(21)18-16-20-19-14(24-16)12-3-2-8-17-9-12/h2-9H,1H3,(H,18,20,21)
InChIKeyVJYYYGSVTUGCJT-UHFFFAOYSA-N
MW324.30 g/mol
LogP2.17
Rot. Bonds4

About methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate

methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate (PubChem CID 4111212) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate
PubChem CID4111212
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Namemethyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1
InChIInChI=1S/C16H12N4O4/c1-23-15(22)11-6-4-10(5-7-11)13(21)18-16-20-19-14(24-16)12-3-2-8-17-9-12/h2-9H,1H3,(H,18,20,21)
InChIKeyVJYYYGSVTUGCJT-UHFFFAOYSA-N
XLogP2.17
TPSA107.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate (CID 4111212) is methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2nnc(-c3cccnc3)o2)cc1.
What is the InChIKey of methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate?
The InChIKey is VJYYYGSVTUGCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-23-15(22)11-6-4-10(5-7-11)13(21)18-16-20-19-14(24-16)12-3-2-8-17-9-12/h2-9H,1H3,(H,18,20,21).
What are the key properties of methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate?
methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate has a molecular weight of 324.30 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)carbamoyl]benzoate is sourced from PubChem (CID 4111212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).