[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate

C22H22N2O3S — CID 7695936

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc(C)cc2)cs1
InChIInChI=1S/C22H22N2O3S/c1-14-5-8-18(9-6-14)21(26)27-12-19-13-28-22(23-19)24(17(4)25)20-10-7-15(2)16(3)11-20/h5-11,13H,12H2,1-4H3
InChIKeyCLGUVQIXFCWXPQ-UHFFFAOYSA-N
MW394.50 g/mol
LogP5.11
Rot. Bonds5

About [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate (PubChem CID 7695936) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
PubChem CID7695936
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
SMILESCC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc(C)cc2)cs1
InChIInChI=1S/C22H22N2O3S/c1-14-5-8-18(9-6-14)21(26)27-12-19-13-28-22(23-19)24(17(4)25)20-10-7-15(2)16(3)11-20/h5-11,13H,12H2,1-4H3
InChIKeyCLGUVQIXFCWXPQ-UHFFFAOYSA-N
XLogP5.11
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.50
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386904
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-bromobenzoate
CID 55313046
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2-chloroquinoline-6-carboxylate
CID 55998379
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dimethylfuran-3-carboxylate
CID 7419085
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2121621
[2-(N-acetyl-2-chloro-4,6-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 55313658
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(methylamino)-3-nitrobenzoate
CID 41280108
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 3-fluoro-4-methylbenzoate
CID 9386989
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-chlorobenzoate
CID 7797118
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 4-(dimethylamino)benzoate
CID 8532550

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate (CID 7695936) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate is CC(=O)N(c1ccc(C)c(C)c1)c1nc(COC(=O)c2ccc(C)cc2)cs1.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate?
The InChIKey is CLGUVQIXFCWXPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-14-5-8-18(9-6-14)21(26)27-12-19-13-28-22(23-19)24(17(4)25)20-10-7-15(2)16(3)11-20/h5-11,13H,12H2,1-4H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate has a molecular weight of 394.50 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate is sourced from PubChem (CID 7695936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).