3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile

C20H18N2O3S — CID 6483412

IUPAC3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile
SMILESCSc1noc(-c2ccc(OCCCOc3ccccc3)cc2)c1C#N
InChIInChI=1S/C20H18N2O3S/c1-26-20-18(14-21)19(25-22-20)15-8-10-17(11-9-15)24-13-5-12-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3
InChIKeyKGGYHOSGCLCELJ-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.78
Rot. Bonds8

About 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile

3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile (PubChem CID 6483412) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile.

Molecular Properties

Compound Name3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile
PubChem CID6483412
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile
SMILESCSc1noc(-c2ccc(OCCCOc3ccccc3)cc2)c1C#N
InChIInChI=1S/C20H18N2O3S/c1-26-20-18(14-21)19(25-22-20)15-8-10-17(11-9-15)24-13-5-12-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3
InChIKeyKGGYHOSGCLCELJ-UHFFFAOYSA-N
XLogP4.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.78
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

[4-methyl-5-[4-(2-phenoxyethoxy)phenyl]-1,2-oxazol-3-yl]methanol
CID 54846772
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
3-amino-5-(4-methoxyphenyl)-1,2-oxazole-4-carbonitrile
CID 83704376
N-methyl-1-[4-methyl-5-[4-(3-phenylpropoxy)phenyl]-1,2-oxazol-3-yl]methanamine
CID 54846862
2-(4-ethoxyphenyl)-4-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carbonitrile
CID 69220498
2-[3-(4-methylphenoxy)propylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
CID 135893095
3-(oxan-2-yloxymethyl)-5-(4-phenylmethoxyphenyl)-1,2-oxazole-4-carbonitrile
CID 67079539
(NZ)-N-[(3-methylsulfanyl-5-phenyl-1,2-oxazol-4-yl)methylidene]hydroxylamine
CID 25149160
4-[3-(3-fluorophenoxy)propoxy]benzonitrile
CID 43289409
N-(3-cyano-4,5-diphenylfuran-2-yl)-3-(4-methylphenoxy)propanamide
CID 108802771
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927
4-[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]benzonitrile
CID 71367381

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile?
The IUPAC name of 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile (CID 6483412) is 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile.
What is the SMILES notation for 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile?
The canonical SMILES for 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile is CSc1noc(-c2ccc(OCCCOc3ccccc3)cc2)c1C#N.
What is the InChIKey of 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile?
The InChIKey is KGGYHOSGCLCELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-26-20-18(14-21)19(25-22-20)15-8-10-17(11-9-15)24-13-5-12-23-16-6-3-2-4-7-16/h2-4,6-11H,5,12-13H2,1H3.
What are the key properties of 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile?
3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile has a molecular weight of 366.44 g/mol, XLogP of 4.78, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-5-[4-(3-phenoxypropoxy)phenyl]-1,2-oxazole-4-carbonitrile is sourced from PubChem (CID 6483412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).