5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide

C16H20N2O3S — CID 42564641

IUPAC5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
SMILESCSCCNC(=O)c1cc(COc2c(C)cccc2C)on1
InChIInChI=1S/C16H20N2O3S/c1-11-5-4-6-12(2)15(11)20-10-13-9-14(18-21-13)16(19)17-7-8-22-3/h4-6,9H,7-8,10H2,1-3H3,(H,17,19)
InChIKeyPAUSQQLEZVIGSJ-UHFFFAOYSA-N
MW320.41 g/mol
LogP2.96
Rot. Bonds7

About 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide

5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide (PubChem CID 42564641) has the molecular formula C16H20N2O3S and a molecular weight of 320.41 g/mol. Its IUPAC name is 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
PubChem CID42564641
Molecular FormulaC16H20N2O3S
Molecular Weight320.41 g/mol
Exact Mass320.12
IUPAC Name5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
SMILESCSCCNC(=O)c1cc(COc2c(C)cccc2C)on1
InChIInChI=1S/C16H20N2O3S/c1-11-5-4-6-12(2)15(11)20-10-13-9-14(18-21-13)16(19)17-7-8-22-3/h4-6,9H,7-8,10H2,1-3H3,(H,17,19)
InChIKeyPAUSQQLEZVIGSJ-UHFFFAOYSA-N
XLogP2.96
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[(2,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
CID 126460362
5-[(2,6-dimethylphenoxy)methyl]-N-(2-pyridin-4-ylethyl)-1,2-oxazole-3-carboxamide
CID 56701087
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
CID 25381337
N-(2-methylsulfanylethyl)-5-(quinolin-8-yloxymethyl)-1,2-oxazole-3-carboxamide
CID 42566769
5-[(2,6-dimethylphenoxy)methyl]-N-(pyridin-3-ylmethyl)-1,2-oxazole-3-carboxamide
CID 25275496
5-[(2,6-dimethylphenoxy)methyl]-3-methyl-1,2-oxazole
CID 78913723
N-(3-aminobutyl)-5-[(2,6-dichlorophenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 119499822
5-[(2,6-dimethylphenoxy)methyl]-N-[(2S)-1-pyridin-3-ylpropan-2-yl]-1,2-oxazole-3-carboxamide
CID 42291545
N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-5-[(2-methylsulfanylphenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 24791966
5-[(2,6-dimethylphenoxy)methyl]-N-[(1S)-2,2,2-trifluoro-1-pyridin-3-ylethyl]-1,2-oxazole-3-carboxamide
CID 42098954
N-[2-(3-chlorophenyl)ethyl]-5-[(2,6-difluorophenoxy)methyl]-1,2-oxazole-3-carboxamide
CID 42567502
5-[(2,6-dichlorophenoxy)methyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-1,2-oxazole-3-carboxamide
CID 155949179

Frequently Asked Questions

What is the IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide (CID 42564641) is 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide is CSCCNC(=O)c1cc(COc2c(C)cccc2C)on1.
What is the InChIKey of 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is PAUSQQLEZVIGSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3S/c1-11-5-4-6-12(2)15(11)20-10-13-9-14(18-21-13)16(19)17-7-8-22-3/h4-6,9H,7-8,10H2,1-3H3,(H,17,19).
What are the key properties of 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide?
5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 320.41 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,6-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 42564641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).