[4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate

C16H14N4O3 — CID 39489515

IUPAC[4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate
SMILESCN(C)c1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cn1
InChIInChI=1S/C16H14N4O3/c1-20(2)14-8-5-12(9-17-14)16(21)23-13-6-3-11(4-7-13)15-19-18-10-22-15/h3-10H,1-2H3
InChIKeyLCSBWLOACDJNQH-UHFFFAOYSA-N
MW310.31 g/mol
LogP2.42
Rot. Bonds4

About [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate

[4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate (PubChem CID 39489515) has the molecular formula C16H14N4O3 and a molecular weight of 310.31 g/mol. Its IUPAC name is [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate
PubChem CID39489515
Molecular FormulaC16H14N4O3
Molecular Weight310.31 g/mol
Exact Mass310.11
IUPAC Name[4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate
SMILESCN(C)c1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cn1
InChIInChI=1S/C16H14N4O3/c1-20(2)14-8-5-12(9-17-14)16(21)23-13-6-3-11(4-7-13)15-19-18-10-22-15/h3-10H,1-2H3
InChIKeyLCSBWLOACDJNQH-UHFFFAOYSA-N
XLogP2.42
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-[4-(1,3,4-oxadiazol-2-yl)phenoxy]pyridine-3-carboxylate
CID 31535631
[4-(1,3,4-oxadiazol-2-yl)phenyl] 3-(diethylsulfamoyl)benzoate
CID 16551650
[4-(1,3,4-oxadiazol-2-yl)phenyl] 5-bromofuran-2-carboxylate
CID 18077233
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 4-(1,3,4-oxadiazol-2-yl)benzoate
CID 8925511
4-(1,3,4-oxadiazol-2-yl)benzamide
CID 43236825
[4-(1,3,4-oxadiazol-2-yl)phenyl] N,N-diphenylcarbamate
CID 1178331
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-methyl-1-phenylbenzimidazole-5-carboxylate
CID 37316813
2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 7556131
N,N-diethyl-4-(1,3,4-oxadiazol-2-yl)benzamide
CID 60656525
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 7984861
N-[(4-ethylphenyl)methyl]-N-methyl-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 8888415
N-methyl-2-[4-(1,3,4-oxadiazol-2-yl)phenoxy]acetamide
CID 8001302

Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate?
The IUPAC name of [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate (CID 39489515) is [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate.
What is the SMILES notation for [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate?
The canonical SMILES for [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate is CN(C)c1ccc(C(=O)Oc2ccc(-c3nnco3)cc2)cn1.
What is the InChIKey of [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate?
The InChIKey is LCSBWLOACDJNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O3/c1-20(2)14-8-5-12(9-17-14)16(21)23-13-6-3-11(4-7-13)15-19-18-10-22-15/h3-10H,1-2H3.
What are the key properties of [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate?
[4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate has a molecular weight of 310.31 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4-oxadiazol-2-yl)phenyl] 6-(dimethylamino)pyridine-3-carboxylate is sourced from PubChem (CID 39489515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).