6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one

C26H30N4O3S — CID 58897585

IUPAC6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2CN1CCN1CCCCC1
InChIInChI=1S/C26H30N4O3S/c31-26-23-17-20(9-10-21(23)18-30(26)14-13-29-11-5-2-6-12-29)25-28-27-24(33-25)19-34-16-15-32-22-7-3-1-4-8-22/h1,3-4,7-10,17H,2,5-6,11-16,18-19H2
InChIKeyIIZFRACMKUJMGZ-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.49
Rot. Bonds10

About 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one

6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one (PubChem CID 58897585) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one
PubChem CID58897585
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2CN1CCN1CCCCC1
InChIInChI=1S/C26H30N4O3S/c31-26-23-17-20(9-10-21(23)18-30(26)14-13-29-11-5-2-6-12-29)25-28-27-24(33-25)19-34-16-15-32-22-7-3-1-4-8-22/h1,3-4,7-10,17H,2,5-6,11-16,18-19H2
InChIKeyIIZFRACMKUJMGZ-UHFFFAOYSA-N
XLogP4.49
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.49
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

4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
CID 21108730
2-[4-(1-methylazepan-4-yl)oxyphenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 21108529
3-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108692
2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole
CID 10026891
[6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]naphthalen-2-yl]methanol
CID 58897555
N-(3-morpholin-4-ylpropyl)-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21109000
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108620
5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
CID 21108851
4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole
CID 21108835
5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole
CID 21108852
2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 59643561

Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one (CID 58897585) is 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one is O=C1c2cc(-c3nnc(CSCCOc4ccccc4)o3)ccc2CN1CCN1CCCCC1.
What is the InChIKey of 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one?
The InChIKey is IIZFRACMKUJMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c31-26-23-17-20(9-10-21(23)18-30(26)14-13-29-11-5-2-6-12-29)25-28-27-24(33-25)19-34-16-15-32-22-7-3-1-4-8-22/h1,3-4,7-10,17H,2,5-6,11-16,18-19H2.
What are the key properties of 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one?
6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one has a molecular weight of 478.62 g/mol, XLogP of 4.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 58897585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).