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

C22H23N3O5 — CID 28734557

IUPAC3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c([C@@H]2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2)c1
InChIInChI=1S/C22H23N3O5/c1-26-16-4-6-18(27-2)17(10-16)15-7-8-25(11-15)12-21-23-22(24-30-21)14-3-5-19-20(9-14)29-13-28-19/h3-6,9-10,15H,7-8,11-13H2,1-2H3/t15-/m1/s1
InChIKeyZXVSAQPNIPXGON-OAHLLOKOSA-N
MW409.44 g/mol
LogP3.47
Rot. Bonds6

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

3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (PubChem CID 28734557) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
PubChem CID28734557
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
SMILESCOc1ccc(OC)c([C@@H]2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2)c1
InChIInChI=1S/C22H23N3O5/c1-26-16-4-6-18(27-2)17(10-16)15-7-8-25(11-15)12-21-23-22(24-30-21)14-3-5-19-20(9-14)29-13-28-19/h3-6,9-10,15H,7-8,11-13H2,1-2H3/t15-/m1/s1
InChIKeyZXVSAQPNIPXGON-OAHLLOKOSA-N
XLogP3.47
TPSA79.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-ol
CID 78963710
1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-ol
CID 26518855
(3R)-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-3-amine;hydrochloride
CID 119905454
N-[(3,4-dimethoxyphenyl)methyl]-1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylpiperidine-4-carboxamide
CID 38150104
(2R)-4-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 33026906
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 20922851
N-(2,5-dimethoxyphenyl)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43931166
5-[[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-3-(4-methylphenyl)-1,2,4-oxadiazole
CID 30986503
(3R)-1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 26772913
(2R)-4-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylmorpholine
CID 33026890
5-[(3S)-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]pyrrolidin-3-yl]-3-(3-methoxyphenyl)-1,2,4-oxadiazole
CID 95830030
1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-amine;hydrochloride
CID 119908822

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole (CID 28734557) is 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is COc1ccc(OC)c([C@@H]2CCN(Cc3nc(-c4ccc5c(c4)OCO5)no3)C2)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
The InChIKey is ZXVSAQPNIPXGON-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-26-16-4-6-18(27-2)17(10-16)15-7-8-25(11-15)12-21-23-22(24-30-21)14-3-5-19-20(9-14)29-13-28-19/h3-6,9-10,15H,7-8,11-13H2,1-2H3/t15-/m1/s1.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole?
3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole has a molecular weight of 409.44 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-5-[[(3S)-3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 28734557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).