4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine

C25H31N3O4S — CID 21108730

IUPAC4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
SMILESc1ccc(OCCSCc2nnc(-c3ccc(OCCCCN4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C25H31N3O4S/c1-2-6-22(7-3-1)31-18-19-33-20-24-26-27-25(32-24)21-8-10-23(11-9-21)30-15-5-4-12-28-13-16-29-17-14-28/h1-3,6-11H,4-5,12-20H2
InChIKeyURTWKPVCMFWSEY-UHFFFAOYSA-N
MW469.61 g/mol
LogP4.54
Rot. Bonds13

About 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine

4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine (PubChem CID 21108730) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine.

Molecular Properties

Compound Name4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
PubChem CID21108730
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC Name4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
SMILESc1ccc(OCCSCc2nnc(-c3ccc(OCCCCN4CCOCC4)cc3)o2)cc1
InChIInChI=1S/C25H31N3O4S/c1-2-6-22(7-3-1)31-18-19-33-20-24-26-27-25(32-24)21-8-10-23(11-9-21)30-15-5-4-12-28-13-16-29-17-14-28/h1-3,6-11H,4-5,12-20H2
InChIKeyURTWKPVCMFWSEY-UHFFFAOYSA-N
XLogP4.54
TPSA69.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
4-[5-(2-morpholin-4-ylethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzonitrile
CID 75393588
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]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one
CID 58897585
2-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzoic acid
CID 21108620
4-[2-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl]morpholine
CID 110653646
2-[4-[3-(2-methylpyrrolidin-1-yl)pyrrolidin-1-yl]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 59643561
N,N-dimethyl-5-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pent-4-yn-1-amine
CID 21108578
N-[3-(dimethylamino)propyl]-N-methyl-4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]benzamide
CID 21108996

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine?
The IUPAC name of 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine (CID 21108730) is 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine.
What is the SMILES notation for 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine?
The canonical SMILES for 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine is c1ccc(OCCSCc2nnc(-c3ccc(OCCCCN4CCOCC4)cc3)o2)cc1.
What is the InChIKey of 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine?
The InChIKey is URTWKPVCMFWSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-2-6-22(7-3-1)31-18-19-33-20-24-26-27-25(32-24)21-8-10-23(11-9-21)30-15-5-4-12-28-13-16-29-17-14-28/h1-3,6-11H,4-5,12-20H2.
What are the key properties of 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine?
4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine has a molecular weight of 469.61 g/mol, XLogP of 4.54, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine is sourced from PubChem (CID 21108730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).