3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

C22H25N3O2 — CID 51951815

IUPAC3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccc([C@@H]2CCCN2Cc2nc(Cc3ccccc3)no2)cc1
InChIInChI=1S/C22H25N3O2/c1-2-26-19-12-10-18(11-13-19)20-9-6-14-25(20)16-22-23-21(24-27-22)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3/t20-/m0/s1
InChIKeyYPNYIYPQMZWZMV-FQEVSTJZSA-N
MW363.46 g/mol
LogP4.40
Rot. Bonds7

About 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole

3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 51951815) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID51951815
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCCOc1ccc([C@@H]2CCCN2Cc2nc(Cc3ccccc3)no2)cc1
InChIInChI=1S/C22H25N3O2/c1-2-26-19-12-10-18(11-13-19)20-9-6-14-25(20)16-22-23-21(24-27-22)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3/t20-/m0/s1
InChIKeyYPNYIYPQMZWZMV-FQEVSTJZSA-N
XLogP4.40
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567
1-[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-2-yl]ethanol
CID 111106988
3-benzyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128967394
5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 134038787
[1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpiperidin-2-yl]methanamine
CID 119926025
4-benzyl-2-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,2,4-triazole-3-thione
CID 9324696
5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 25486784
3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 134038786
1-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 60501362
3-(phenoxymethyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 45197802
5-[[(2R)-2-(3-methoxyphenyl)piperidin-1-yl]methyl]-3-[[3-(trifluoromethyl)phenyl]methyl]-1,2,4-oxadiazole
CID 25302716
3-benzyl-5-[[(3S)-3-(methoxymethyl)piperidin-1-yl]methyl]-1,2,4-oxadiazole
CID 42395337

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 51951815) is 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is CCOc1ccc([C@@H]2CCCN2Cc2nc(Cc3ccccc3)no2)cc1.
What is the InChIKey of 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is YPNYIYPQMZWZMV-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-2-26-19-12-10-18(11-13-19)20-9-6-14-25(20)16-22-23-21(24-27-22)15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20H,2,6,9,14-16H2,1H3/t20-/m0/s1.
What are the key properties of 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 363.46 g/mol, XLogP of 4.40, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 51951815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).