5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

C22H23N3O3 — CID 9453226

IUPAC5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H23N3O3/c1-15-5-2-3-6-17(15)22-23-21(28-24-22)14-25-10-4-7-18(25)16-8-9-19-20(13-16)27-12-11-26-19/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3/t18-/m0/s1
InChIKeyMCYZBUUNLXFBPV-SFHVURJKSA-N
MW377.44 g/mol
LogP4.15
Rot. Bonds4

About 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole

5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (PubChem CID 9453226) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
PubChem CID9453226
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
SMILESCc1ccccc1-c1noc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C22H23N3O3/c1-15-5-2-3-6-17(15)22-23-21(28-24-22)14-25-10-4-7-18(25)16-8-9-19-20(13-16)27-12-11-26-19/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3/t18-/m0/s1
InChIKeyMCYZBUUNLXFBPV-SFHVURJKSA-N
XLogP4.15
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methoxyphenyl)-1,2,4-oxadiazole
CID 41037512
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole
CID 41137505
5-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-thiophen-3-yl-1,2,4-oxadiazole
CID 51223862
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 39996995
6-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8006489
6-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-2-N-(2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 8006491
2-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 47521726
3-[4-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-methylphenyl]-2-methylpyridine
CID 146419478
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-4-carboxamide
CID 38137704
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934742
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 51934740
2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-N-(2-methylphenyl)acetamide
CID 51172225

Frequently Asked Questions

What is the IUPAC name of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole (CID 9453226) is 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is Cc1ccccc1-c1noc(CN2CCC[C@H]2c2ccc3c(c2)OCCO3)n1.
What is the InChIKey of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
The InChIKey is MCYZBUUNLXFBPV-SFHVURJKSA-N. The full InChI is InChI=1S/C22H23N3O3/c1-15-5-2-3-6-17(15)22-23-21(28-24-22)14-25-10-4-7-18(25)16-8-9-19-20(13-16)27-12-11-26-19/h2-3,5-6,8-9,13,18H,4,7,10-12,14H2,1H3/t18-/m0/s1.
What are the key properties of 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole?
5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole has a molecular weight of 377.44 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 9453226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).