2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile

C19H19N3O2S — CID 39868405

IUPAC2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(NCCc3cccs3)o2)c(C)c1
InChIInChI=1S/C19H19N3O2S/c1-13-5-6-17(14(2)10-13)23-12-18-22-16(11-20)19(24-18)21-8-7-15-4-3-9-25-15/h3-6,9-10,21H,7-8,12H2,1-2H3
InChIKeyOQVLAHHQBCVETL-UHFFFAOYSA-N
MW353.45 g/mol
LogP4.46
Rot. Bonds7

About 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile

2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 39868405) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID39868405
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile
SMILESCc1ccc(OCc2nc(C#N)c(NCCc3cccs3)o2)c(C)c1
InChIInChI=1S/C19H19N3O2S/c1-13-5-6-17(14(2)10-13)23-12-18-22-16(11-20)19(24-18)21-8-7-15-4-3-9-25-15/h3-6,9-10,21H,7-8,12H2,1-2H3
InChIKeyOQVLAHHQBCVETL-UHFFFAOYSA-N
XLogP4.46
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile (CID 39868405) is 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile is Cc1ccc(OCc2nc(C#N)c(NCCc3cccs3)o2)c(C)c1.
What is the InChIKey of 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is OQVLAHHQBCVETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-13-5-6-17(14(2)10-13)23-12-18-22-16(11-20)19(24-18)21-8-7-15-4-3-9-25-15/h3-6,9-10,21H,7-8,12H2,1-2H3.
What are the key properties of 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile?
2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 353.45 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dimethylphenoxy)methyl]-5-(2-thiophen-2-ylethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 39868405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).