5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide

C16H19ClN2O3S — CID 25381337

IUPAC5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
SMILESCSCCNC(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1
InChIInChI=1S/C16H19ClN2O3S/c1-10-6-12(7-11(2)15(10)17)21-9-13-8-14(19-22-13)16(20)18-4-5-23-3/h6-8H,4-5,9H2,1-3H3,(H,18,20)
InChIKeyKQFANVLARNFGGG-UHFFFAOYSA-N
MW354.86 g/mol
LogP3.62
Rot. Bonds7

About 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide

5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide (PubChem CID 25381337) has the molecular formula C16H19ClN2O3S and a molecular weight of 354.86 g/mol. Its IUPAC name is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
PubChem CID25381337
Molecular FormulaC16H19ClN2O3S
Molecular Weight354.86 g/mol
Exact Mass354.08
IUPAC Name5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide
SMILESCSCCNC(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1
InChIInChI=1S/C16H19ClN2O3S/c1-10-6-12(7-11(2)15(10)17)21-9-13-8-14(19-22-13)16(20)18-4-5-23-3/h6-8H,4-5,9H2,1-3H3,(H,18,20)
InChIKeyKQFANVLARNFGGG-UHFFFAOYSA-N
XLogP3.62
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.86
LogP ≤ 53.62
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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Frequently Asked Questions

What is the IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide (CID 25381337) is 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide is CSCCNC(=O)c1cc(COc2cc(C)c(Cl)c(C)c2)on1.
What is the InChIKey of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide?
The InChIKey is KQFANVLARNFGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O3S/c1-10-6-12(7-11(2)15(10)17)21-9-13-8-14(19-22-13)16(20)18-4-5-23-3/h6-8H,4-5,9H2,1-3H3,(H,18,20).
What are the key properties of 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide?
5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide has a molecular weight of 354.86 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-(2-methylsulfanylethyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 25381337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).