3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid

C14H21N3O6 — CID 18960891

IUPAC3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCCOCCc1noc(C2=CCCN(C)C2)n1.O=C(O)C(=O)O
InChIInChI=1S/C12H19N3O2.C2H2O4/c1-3-16-8-6-11-13-12(17-14-11)10-5-4-7-15(2)9-10;3-1(4)2(5)6/h5H,3-4,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMRSYDORXKMPVHW-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.52
Rot. Bonds5

About 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid

3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (PubChem CID 18960891) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.

Molecular Properties

Compound Name3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
PubChem CID18960891
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Name3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
SMILESCCOCCc1noc(C2=CCCN(C)C2)n1.O=C(O)C(=O)O
InChIInChI=1S/C12H19N3O2.C2H2O4/c1-3-16-8-6-11-13-12(17-14-11)10-5-4-7-15(2)9-10;3-1(4)2(5)6/h5H,3-4,6-9H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyMRSYDORXKMPVHW-UHFFFAOYSA-N
XLogP0.52
TPSA125.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(2-methoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
CID 18960834
3-cyclobutyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
CID 18960880
3-cyclopentyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
CID 18960911
3-methyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
CID 44374542
Muscarinic antagonist CJ2100
CID 44374587
3-(methoxymethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
CID 44374624
5-methyl-3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
CID 44374651
3-butyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
CID 44374652
3-heptyl-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid
CID 44374653
5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-pentyl-1,2,4-oxadiazole;oxalic acid
CID 44374661
3-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-5-propyl-1,2,4-oxadiazole;oxalic acid
CID 44374678
5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-3-propan-2-yl-1,2,4-oxadiazole;oxalic acid
CID 44374689

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The IUPAC name of 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid (CID 18960891) is 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid.
What is the SMILES notation for 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The canonical SMILES for 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is CCOCCc1noc(C2=CCCN(C)C2)n1.O=C(O)C(=O)O.
What is the InChIKey of 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
The InChIKey is MRSYDORXKMPVHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2.C2H2O4/c1-3-16-8-6-11-13-12(17-14-11)10-5-4-7-15(2)9-10;3-1(4)2(5)6/h5H,3-4,6-9H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid?
3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid has a molecular weight of 327.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethoxyethyl)-5-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,4-oxadiazole;oxalic acid is sourced from PubChem (CID 18960891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).