5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole

C22H25N3O3 — CID 25486784

IUPAC5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2noc(CN3CCC[C@H]3Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H25N3O3/c1-26-19-9-11-20(12-10-19)27-16-21-23-22(28-24-21)15-25-13-5-8-18(25)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3/t18-/m0/s1
InChIKeyCTOIQTAYNIEBDM-SFHVURJKSA-N
MW379.46 g/mol
LogP3.86
Rot. Bonds8

About 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole

5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole (PubChem CID 25486784) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
PubChem CID25486784
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OCc2noc(CN3CCC[C@H]3Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H25N3O3/c1-26-19-9-11-20(12-10-19)27-16-21-23-22(28-24-21)15-25-13-5-8-18(25)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3/t18-/m0/s1
InChIKeyCTOIQTAYNIEBDM-SFHVURJKSA-N
XLogP3.86
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567
5-[[3-[(4-methoxyphenoxy)methyl]piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 45175492
3-(2-methoxyphenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 55829170
5-[[(2S)-2-(2-imidazol-1-ylethyl)piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 42509063
3-benzyl-5-[[(2S)-2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51951815
3-(4-chlorophenyl)-5-[[2-[(3-methoxyphenyl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 55830718
(2S,5R)-4-[[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,5-dimethylmorpholine
CID 94021559
5-(2,3-dihydroindol-1-ylmethyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 17446352
3-(phenoxymethyl)-5-[(2-pyridin-3-ylpiperidin-1-yl)methyl]-1,2,4-oxadiazole
CID 45197802
5-[[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methyl]-3-(phenoxymethyl)-1,2,4-oxadiazole
CID 42095742
3-[(4-fluorophenoxy)methyl]-5-[[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 97238225
(2R,6R)-4-[[3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-2,6-dimethylmorpholine
CID 94017624

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole (CID 25486784) is 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole is COc1ccc(OCc2noc(CN3CCC[C@H]3Cc3ccccc3)n2)cc1.
What is the InChIKey of 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole?
The InChIKey is CTOIQTAYNIEBDM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-26-19-9-11-20(12-10-19)27-16-21-23-22(28-24-21)15-25-13-5-8-18(25)14-17-6-3-2-4-7-17/h2-4,6-7,9-12,18H,5,8,13-16H2,1H3/t18-/m0/s1.
What are the key properties of 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole?
5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole has a molecular weight of 379.46 g/mol, XLogP of 3.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-benzylpyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 25486784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).