3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

C20H23N5O3 — CID 75131050

IUPAC3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOCCOc1cc(-c2noc(C3CCCN3Cc3ccncc3)n2)ccn1
InChIInChI=1S/C20H23N5O3/c1-26-11-12-27-18-13-16(6-9-22-18)19-23-20(28-24-19)17-3-2-10-25(17)14-15-4-7-21-8-5-15/h4-9,13,17H,2-3,10-12,14H2,1H3
InChIKeyNIMXIIKBMDYCOB-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.89
Rot. Bonds8

About 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole

3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 75131050) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID75131050
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOCCOc1cc(-c2noc(C3CCCN3Cc3ccncc3)n2)ccn1
InChIInChI=1S/C20H23N5O3/c1-26-11-12-27-18-13-16(6-9-22-18)19-23-20(28-24-19)17-3-2-10-25(17)14-15-4-7-21-8-5-15/h4-9,13,17H,2-3,10-12,14H2,1H3
InChIKeyNIMXIIKBMDYCOB-UHFFFAOYSA-N
XLogP2.89
TPSA86.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 162873515
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 162933789
5-[(2R)-1-cyclobutylpyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 162799188
5-[(2R)-1-benzylpyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 95147378
3-[2-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163164504
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(thiophen-2-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 162799125
N-hydroxy-4-[[2-[3-[6-(2-methoxyethoxy)-3-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]benzeneamine oxide
CID 163159720
5-(1-benzylpiperidin-2-yl)-3-pyridin-4-yl-1,2,4-oxadiazole
CID 53191859
3-(6-pyridin-4-yl-3-pyridinyl)-5-[(2S)-1-[(3,4,5-trimethoxyphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 51136965
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 162799085
5-[(2S)-1-[(2-ethylsulfanylpyrimidin-5-yl)methyl]pyrrolidin-2-yl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 77086922

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 75131050) is 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is COCCOc1cc(-c2noc(C3CCCN3Cc3ccncc3)n2)ccn1.
What is the InChIKey of 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is NIMXIIKBMDYCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-26-11-12-27-18-13-16(6-9-22-18)19-23-20(28-24-19)17-3-2-10-25(17)14-15-4-7-21-8-5-15/h4-9,13,17H,2-3,10-12,14H2,1H3.
What are the key properties of 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 381.44 g/mol, XLogP of 2.89, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 75131050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).