[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

C22H24N2O5S — CID 24657692

IUPAC[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3sc(NC(=O)C(C)(C)C)cc3C)co2)cc1
InChIInChI=1S/C22H24N2O5S/c1-13-10-17(24-21(26)22(2,3)4)30-18(13)20(25)29-12-15-11-28-19(23-15)14-6-8-16(27-5)9-7-14/h6-11H,12H2,1-5H3,(H,24,26)
InChIKeyLQWCEMISOUWMPL-UHFFFAOYSA-N
MW428.51 g/mol
LogP5.06
Rot. Bonds6

About [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate

[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (PubChem CID 24657692) has the molecular formula C22H24N2O5S and a molecular weight of 428.51 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
PubChem CID24657692
Molecular FormulaC22H24N2O5S
Molecular Weight428.51 g/mol
Exact Mass428.14
IUPAC Name[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
SMILESCOc1ccc(-c2nc(COC(=O)c3sc(NC(=O)C(C)(C)C)cc3C)co2)cc1
InChIInChI=1S/C22H24N2O5S/c1-13-10-17(24-21(26)22(2,3)4)30-18(13)20(25)29-12-15-11-28-19(23-15)14-6-8-16(27-5)9-7-14/h6-11H,12H2,1-5H3,(H,24,26)
InChIKeyLQWCEMISOUWMPL-UHFFFAOYSA-N
XLogP5.06
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.51
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate with MolForge

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Related Compounds

methyl 2-[[5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carbonyl]oxymethyl]furan-3-carboxylate
CID 31158485
[2-(4-fluorophenyl)-1,3-oxazol-4-yl]methyl 2-(2,2-dimethylpropanoylamino)-4,5-dimethoxybenzoate
CID 55542549
[2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl 3,5-dimethoxybenzoate
CID 32685436
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl butanoate
CID 55537653
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 4-[(carbamoylamino)methyl]benzoate
CID 55539141
(2-phenyl-1,3-oxazol-4-yl)methyl 2-bromo-5-methoxybenzoate
CID 18085087
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-propyl-1H-pyrazole-3-carboxylate
CID 24671310
(1-phenylpyrazol-4-yl)methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 24579275
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl cyclohexanecarboxylate
CID 55538994
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 2-cyclopentylacetate
CID 55538335
N-[(2,5-dimethoxyphenyl)methyl]-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxamide
CID 34866981
1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 43044497

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The IUPAC name of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate (CID 24657692) is [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is COc1ccc(-c2nc(COC(=O)c3sc(NC(=O)C(C)(C)C)cc3C)co2)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
The InChIKey is LQWCEMISOUWMPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O5S/c1-13-10-17(24-21(26)22(2,3)4)30-18(13)20(25)29-12-15-11-28-19(23-15)14-6-8-16(27-5)9-7-14/h6-11H,12H2,1-5H3,(H,24,26).
What are the key properties of [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate?
[2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-1,3-oxazol-4-yl]methyl 5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 24657692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).