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

C25H30N2O3S — CID 21108835

IUPAC4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole
SMILESCc1nc(-c2ccc(OCCN3CCCC3)cc2)oc1CSCCOc1ccccc1
InChIInChI=1S/C25H30N2O3S/c1-20-24(19-31-18-17-29-22-7-3-2-4-8-22)30-25(26-20)21-9-11-23(12-10-21)28-16-15-27-13-5-6-14-27/h2-4,7-12H,5-6,13-19H2,1H3
InChIKeyVSWJOXGWYKHLKK-UHFFFAOYSA-N
MW438.59 g/mol
LogP5.44
Rot. Bonds11

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

4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole (PubChem CID 21108835) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole.

Molecular Properties

Compound Name4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole
PubChem CID21108835
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole
SMILESCc1nc(-c2ccc(OCCN3CCCC3)cc2)oc1CSCCOc1ccccc1
InChIInChI=1S/C25H30N2O3S/c1-20-24(19-31-18-17-29-22-7-3-2-4-8-22)30-25(26-20)21-9-11-23(12-10-21)28-16-15-27-13-5-6-14-27/h2-4,7-12H,5-6,13-19H2,1H3
InChIKeyVSWJOXGWYKHLKK-UHFFFAOYSA-N
XLogP5.44
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.44
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
5-(2-phenoxyethylsulfanylmethyl)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,2-oxazole
CID 21108852
2-(2-phenoxyethylsulfanylmethyl)-5-[4-(3-piperidin-1-ylpropoxy)phenyl]-1,3-oxazole
CID 10026891
1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
4-[4-[4-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]phenoxy]butyl]morpholine
CID 21108730
2-(4-methoxyphenyl)-5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazole
CID 142831314
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
4-methyl-5-[[(4-methyl-2-phenyl-1,3-oxazol-5-yl)methyldisulfanyl]methyl]-2-phenyl-1,3-oxazole
CID 54022373
6-[5-(2-phenoxyethylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]-2-(2-piperidin-1-ylethyl)-3H-isoindol-1-one
CID 58897585
2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyridine
CID 91805558
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
3-[4-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]-5-(2-phenoxyethylsulfanylmethyl)-1,2,4-oxadiazole
CID 21108652

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole?
The IUPAC name of 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole (CID 21108835) is 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole.
What is the SMILES notation for 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole?
The canonical SMILES for 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole is Cc1nc(-c2ccc(OCCN3CCCC3)cc2)oc1CSCCOc1ccccc1.
What is the InChIKey of 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole?
The InChIKey is VSWJOXGWYKHLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-20-24(19-31-18-17-29-22-7-3-2-4-8-22)30-25(26-20)21-9-11-23(12-10-21)28-16-15-27-13-5-6-14-27/h2-4,7-12H,5-6,13-19H2,1H3.
What are the key properties of 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole?
4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole has a molecular weight of 438.59 g/mol, XLogP of 5.44, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(2-phenoxyethylsulfanylmethyl)-2-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-1,3-oxazole is sourced from PubChem (CID 21108835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).