[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate

C16H11N3O5 — CID 51047444

IUPAC[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
SMILESO=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccccn1
InChIInChI=1S/C16H11N3O5/c20-16(11-3-1-2-6-17-11)21-8-14-18-15(19-24-14)10-4-5-12-13(7-10)23-9-22-12/h1-7H,8-9H2
InChIKeyICQSAAIBIIXWRS-UHFFFAOYSA-N
MW325.28 g/mol
LogP2.22
Rot. Bonds4

About [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate

[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate (PubChem CID 51047444) has the molecular formula C16H11N3O5 and a molecular weight of 325.28 g/mol. Its IUPAC name is [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate.

Molecular Properties

Compound Name[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
PubChem CID51047444
Molecular FormulaC16H11N3O5
Molecular Weight325.28 g/mol
Exact Mass325.07
IUPAC Name[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
SMILESO=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccccn1
InChIInChI=1S/C16H11N3O5/c20-16(11-3-1-2-6-17-11)21-8-14-18-15(19-24-14)10-4-5-12-13(7-10)23-9-22-12/h1-7H,8-9H2
InChIKeyICQSAAIBIIXWRS-UHFFFAOYSA-N
XLogP2.22
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.28
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate
CID 40734371
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-chlorobenzoate
CID 46856650
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 3-(dimethylamino)benzoate
CID 46856657
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 6-methoxypyridine-3-carboxylate
CID 51047439
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl 2-chloro-4-fluorobenzoate
CID 46856643
[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 1,3-benzodioxole-5-carboxylate
CID 40747174
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
CID 16501811
N-[[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methoxybenzamide
CID 42797734
3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazole-5-carboxylic acid
CID 28806099
[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3,4-dimethoxybenzoate
CID 40747862
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 28806185

Frequently Asked Questions

What is the IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate?
The IUPAC name of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate (CID 51047444) is [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate.
What is the SMILES notation for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate?
The canonical SMILES for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate is O=C(OCc1nc(-c2ccc3c(c2)OCO3)no1)c1ccccn1.
What is the InChIKey of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate?
The InChIKey is ICQSAAIBIIXWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O5/c20-16(11-3-1-2-6-17-11)21-8-14-18-15(19-24-14)10-4-5-12-13(7-10)23-9-22-12/h1-7H,8-9H2.
What are the key properties of [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate?
[3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate has a molecular weight of 325.28 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl pyridine-2-carboxylate is sourced from PubChem (CID 51047444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).