5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole

C24H28N2O3S — CID 21108852

IUPAC5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole
SMILESc1ccc(OCCSCc2cc(-c3ccc(OCCN4CCCC4)cc3)no2)cc1
InChIInChI=1S/C24H28N2O3S/c1-2-6-21(7-3-1)28-16-17-30-19-23-18-24(25-29-23)20-8-10-22(11-9-20)27-15-14-26-12-4-5-13-26/h1-3,6-11,18H,4-5,12-17,19H2
InChIKeyDNYCJTMIVQWWHU-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.13
Rot. Bonds11

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

5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole (PubChem CID 21108852) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole
PubChem CID21108852
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole
SMILESc1ccc(OCCSCc2cc(-c3ccc(OCCN4CCCC4)cc3)no2)cc1
InChIInChI=1S/C24H28N2O3S/c1-2-6-21(7-3-1)28-16-17-30-19-23-18-24(25-29-23)20-8-10-22(11-9-20)27-15-14-26-12-4-5-13-26/h1-3,6-11,18H,4-5,12-17,19H2
InChIKeyDNYCJTMIVQWWHU-UHFFFAOYSA-N
XLogP5.13
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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
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
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 91805558
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-[2-(3-phenylphenoxy)ethyl]piperidine
CID 58483782
3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole
CID 21108652
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
CID 21108730
[3-(4-phenylmethoxyphenyl)-1,2-oxazol-5-yl]methyl pyrrolidine-1-carboxylate
CID 46893513
6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one
CID 58897585

Frequently Asked Questions

What is the IUPAC name of 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole?
The IUPAC name of 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole (CID 21108852) is 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole is c1ccc(OCCSCc2cc(-c3ccc(OCCN4CCCC4)cc3)no2)cc1.
What is the InChIKey of 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole?
The InChIKey is DNYCJTMIVQWWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-2-6-21(7-3-1)28-16-17-30-19-23-18-24(25-29-23)20-8-10-22(11-9-20)27-15-14-26-12-4-5-13-26/h1-3,6-11,18H,4-5,12-17,19H2.
What are the key properties of 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole?
5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole has a molecular weight of 424.57 g/mol, XLogP of 5.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 21108852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).