3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

C22H26N4O5S — CID 163060423

IUPAC3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOCCOc1ccnc(-c2noc([C@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C22H26N4O5S/c1-29-12-13-30-17-9-10-23-19(14-17)21-24-22(31-25-21)20-4-3-11-26(20)15-16-5-7-18(8-6-16)32(2,27)28/h5-10,14,20H,3-4,11-13,15H2,1-2H3/t20-/m1/s1
InChIKeyVQGBQVSZYRANKR-HXUWFJFHSA-N
MW458.54 g/mol
LogP2.90
Rot. Bonds9

About 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole

3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole (PubChem CID 163060423) has the molecular formula C22H26N4O5S and a molecular weight of 458.54 g/mol. Its IUPAC name is 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
PubChem CID163060423
Molecular FormulaC22H26N4O5S
Molecular Weight458.54 g/mol
Exact Mass458.16
IUPAC Name3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
SMILESCOCCOc1ccnc(-c2noc([C@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)c1
InChIInChI=1S/C22H26N4O5S/c1-29-12-13-30-17-9-10-23-19(14-17)21-24-22(31-25-21)20-4-3-11-26(20)15-16-5-7-18(8-6-16)32(2,27)28/h5-10,14,20H,3-4,11-13,15H2,1-2H3/t20-/m1/s1
InChIKeyVQGBQVSZYRANKR-HXUWFJFHSA-N
XLogP2.90
TPSA107.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 162933789
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 162799085
5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 75131153
5-[(2R)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazole
CID 162861370
[5-[[2-[3-[4-(2-methoxyethoxy)-2-pyridinyl]-1,2,4-oxadiazol-5-yl]pyrrolidin-1-yl]methyl]furan-2-yl]methanol
CID 75131135
1-[4-[4-[5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazol-3-yl]-2-pyridinyl]piperazin-1-yl]ethanone
CID 75614838
3-[2-(2-methoxyethoxy)-4-pyridinyl]-5-[1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75131050
5-[(2R)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-2-yl]-3-[2-(2-methoxyethoxy)-4-pyridinyl]-1,2,4-oxadiazole
CID 162873515
3-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-5-[1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 75614864
3-[6-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-4-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163128524
2-[(2S)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]pyridine
CID 99937922
3-[2-(2-methoxyethoxy)-3-pyridinyl]-5-[(2R)-1-(pyridin-3-ylmethyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
CID 163164504

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The IUPAC name of 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole (CID 163060423) is 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole is COCCOc1ccnc(-c2noc([C@H]3CCCN3Cc3ccc(S(C)(=O)=O)cc3)n2)c1.
What is the InChIKey of 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
The InChIKey is VQGBQVSZYRANKR-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H26N4O5S/c1-29-12-13-30-17-9-10-23-19(14-17)21-24-22(31-25-21)20-4-3-11-26(20)15-16-5-7-18(8-6-16)32(2,27)28/h5-10,14,20H,3-4,11-13,15H2,1-2H3/t20-/m1/s1.
What are the key properties of 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole?
3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole has a molecular weight of 458.54 g/mol, XLogP of 2.90, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methoxyethoxy)-2-pyridinyl]-5-[(2R)-1-[(4-methylsulfonylphenyl)methyl]pyrrolidin-2-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 163060423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).