2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole

C26H32N2O3S — CID 10026891

IUPAC2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole
SMILESc1ccc(OCCSCc2ncc(-c3ccc(OCCCN4CCCCC4)cc3)o2)cc1
InChIInChI=1S/C26H32N2O3S/c1-3-8-23(9-4-1)30-18-19-32-21-26-27-20-25(31-26)22-10-12-24(13-11-22)29-17-7-16-28-14-5-2-6-15-28/h1,3-4,8-13,20H,2,5-7,14-19,21H2
InChIKeyCZQLRFOIKRGPFY-UHFFFAOYSA-N
MW452.62 g/mol
LogP5.91
Rot. Bonds12

About 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole

2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole (PubChem CID 10026891) has the molecular formula C26H32N2O3S and a molecular weight of 452.62 g/mol. Its IUPAC name is 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole
PubChem CID10026891
Molecular FormulaC26H32N2O3S
Molecular Weight452.62 g/mol
Exact Mass452.21
IUPAC Name2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole
SMILESc1ccc(OCCSCc2ncc(-c3ccc(OCCCN4CCCCC4)cc3)o2)cc1
InChIInChI=1S/C26H32N2O3S/c1-3-8-23(9-4-1)30-18-19-32-21-26-27-20-25(31-26)22-10-12-24(13-11-22)29-17-7-16-28-14-5-2-6-15-28/h1,3-4,8-13,20H,2,5-7,14-19,21H2
InChIKeyCZQLRFOIKRGPFY-UHFFFAOYSA-N
XLogP5.91
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.62
LogP ≤ 55.91
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
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
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
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one
CID 58897585
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
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

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole?
The IUPAC name of 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole (CID 10026891) is 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole.
What is the SMILES notation for 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole?
The canonical SMILES for 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole is c1ccc(OCCSCc2ncc(-c3ccc(OCCCN4CCCCC4)cc3)o2)cc1.
What is the InChIKey of 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole?
The InChIKey is CZQLRFOIKRGPFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3S/c1-3-8-23(9-4-1)30-18-19-32-21-26-27-20-25(31-26)22-10-12-24(13-11-22)29-17-7-16-28-14-5-2-6-15-28/h1,3-4,8-13,20H,2,5-7,14-19,21H2.
What are the key properties of 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole?
2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole has a molecular weight of 452.62 g/mol, XLogP of 5.91, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 10026891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).