5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride

C23H28ClN3O3S — CID 21108851

IUPAC5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(OCCSCc2nc(-c3ccc(OCCN4CCCC4)cc3)no2)cc1
InChIInChI=1S/C23H27N3O3S.ClH/c1-2-6-20(7-3-1)28-16-17-30-18-22-24-23(25-29-22)19-8-10-21(11-9-19)27-15-14-26-12-4-5-13-26;/h1-3,6-11H,4-5,12-18H2;1H
InChIKeyWDNPPYIVRVAXKK-UHFFFAOYSA-N
MW462.02 g/mol
LogP4.95
Rot. Bonds11

About 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride

5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride (PubChem CID 21108851) has the molecular formula C23H28ClN3O3S and a molecular weight of 462.02 g/mol. Its IUPAC name is 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
PubChem CID21108851
Molecular FormulaC23H28ClN3O3S
Molecular Weight462.02 g/mol
Exact Mass461.15
IUPAC Name5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride
SMILESCl.c1ccc(OCCSCc2nc(-c3ccc(OCCN4CCCC4)cc3)no2)cc1
InChIInChI=1S/C23H27N3O3S.ClH/c1-2-6-20(7-3-1)28-16-17-30-18-22-24-23(25-29-22)19-8-10-21(11-9-19)27-15-14-26-12-4-5-13-26;/h1-3,6-11H,4-5,12-18H2;1H
InChIKeyWDNPPYIVRVAXKK-UHFFFAOYSA-N
XLogP4.95
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.02
LogP ≤ 54.95
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

3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole
CID 21108652
5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole
CID 21108852
N,N-dimethyl-3-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]phenoxy]propan-1-amine
CID 142831072
3-(4-methylphenyl)-5-[[4-(2-phenoxyethyl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 47007090
4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole
CID 21108835
2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole
CID 10026891
3-(4-phenylmethoxyphenyl)-5-(piperidin-1-ylmethyl)-1,2,4-oxadiazole
CID 46923435
3-phenyl-5-(2-pyrrolidin-1-ylethyl)-1,2,4-oxadiazole
CID 154128947
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
CID 39191309
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
3-[3-[4-(2-morpholin-4-ylethoxy)phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 22343239
4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
CID 21108730

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride (CID 21108851) is 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride is Cl.c1ccc(OCCSCc2nc(-c3ccc(OCCN4CCCC4)cc3)no2)cc1.
What is the InChIKey of 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride?
The InChIKey is WDNPPYIVRVAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S.ClH/c1-2-6-20(7-3-1)28-16-17-30-18-22-24-23(25-29-22)19-8-10-21(11-9-19)27-15-14-26-12-4-5-13-26;/h1-3,6-11H,4-5,12-18H2;1H.
What are the key properties of 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride?
5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride has a molecular weight of 462.02 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 21108851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).