3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole

C24H29N3O3S — CID 21108652

IUPAC3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCN1CCCC1CCOc1ccc(-c2noc(CSCCOc3ccccc3)n2)cc1
InChIInChI=1S/C24H29N3O3S/c1-27-14-5-6-20(27)13-15-28-22-11-9-19(10-12-22)24-25-23(30-26-24)18-31-17-16-29-21-7-3-2-4-8-21/h2-4,7-12,20H,5-6,13-18H2,1H3
InChIKeyMXZVGAHJJJMTMD-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.91
Rot. Bonds11

About 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole

3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 21108652) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID21108652
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCN1CCCC1CCOc1ccc(-c2noc(CSCCOc3ccccc3)n2)cc1
InChIInChI=1S/C24H29N3O3S/c1-27-14-5-6-20(27)13-15-28-22-11-9-19(10-12-22)24-25-23(30-26-24)18-31-17-16-29-21-7-3-2-4-8-21/h2-4,7-12,20H,5-6,13-18H2,1H3
InChIKeyMXZVGAHJJJMTMD-UHFFFAOYSA-N
XLogP4.91
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 21108851
N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine
CID 142831072
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 21108529
3-(4-methylphenyl)-5-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47007090
3-(4-methylphenyl)-5-(3-phenoxypropyl)-1,2,4-oxadiazole
CID 2995458
1-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 61100979
5-[(2-methylpiperidin-1-yl)methyl]-3-(4-phenylmethoxyphenyl)-1,2,4-oxadiazole
CID 46923436
[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]methanamine
CID 61102124
3-[1-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-yl]propan-1-ol
CID 110918967
5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole
CID 21108852
[(2R)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]pyrrolidin-2-yl]methanol
CID 62046532

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole (CID 21108652) is 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole is CN1CCCC1CCOc1ccc(-c2noc(CSCCOc3ccccc3)n2)cc1.
What is the InChIKey of 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is MXZVGAHJJJMTMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-27-14-5-6-20(27)13-15-28-22-11-9-19(10-12-22)24-25-23(30-26-24)18-31-17-16-29-21-7-3-2-4-8-21/h2-4,7-12,20H,5-6,13-18H2,1H3.
What are the key properties of 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole?
3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 439.58 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 21108652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).