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

C25H28N2O5S — CID 55306608

IUPAC[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C25H28N2O5S/c1-17-7-8-21(14-18(17)2)27(19(3)28)25-26-20(16-33-25)15-32-24(29)6-5-13-31-23-11-9-22(30-4)10-12-23/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyYWXRZUUDWZRHHS-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.36
Rot. Bonds10

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

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate (PubChem CID 55306608) has the molecular formula C25H28N2O5S and a molecular weight of 468.58 g/mol. Its IUPAC name is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate.

Molecular Properties

Compound Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate
PubChem CID55306608
Molecular FormulaC25H28N2O5S
Molecular Weight468.58 g/mol
Exact Mass468.17
IUPAC Name[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate
SMILESCOc1ccc(OCCCC(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)cc1
InChIInChI=1S/C25H28N2O5S/c1-17-7-8-21(14-18(17)2)27(19(3)28)25-26-20(16-33-25)15-32-24(29)6-5-13-31-23-11-9-22(30-4)10-12-23/h7-12,14,16H,5-6,13,15H2,1-4H3
InChIKeyYWXRZUUDWZRHHS-UHFFFAOYSA-N
XLogP5.36
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-(3,4,5-trimethoxyphenyl)propanoate
CID 55314856
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-methylbenzoate
CID 7695936
[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 2,5-dimethylfuran-3-carboxylate
CID 7419085
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 2121621
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-(4-methoxyphenyl)acetate
CID 7704963
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 3-methylbenzoate
CID 7785928
N-(3,4-dimethylphenyl)-N-[4-[(3-methyl-4-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 41451155
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 2,5-dichlorobenzoate
CID 55313959
[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
N-(3,4-dimethylphenyl)-N-[4-[(4-methyl-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]acetamide
CID 8563300

Frequently Asked Questions

What is the IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate?
The IUPAC name of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate (CID 55306608) is [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate.
What is the SMILES notation for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate?
The canonical SMILES for [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate is COc1ccc(OCCCC(=O)OCc2csc(N(C(C)=O)c3ccc(C)c(C)c3)n2)cc1.
What is the InChIKey of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate?
The InChIKey is YWXRZUUDWZRHHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5S/c1-17-7-8-21(14-18(17)2)27(19(3)28)25-26-20(16-33-25)15-32-24(29)6-5-13-31-23-11-9-22(30-4)10-12-23/h7-12,14,16H,5-6,13,15H2,1-4H3.
What are the key properties of [2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate?
[2-(N-acetyl-3,4-dimethylanilino)-1,3-thiazol-4-yl]methyl 4-(4-methoxyphenoxy)butanoate has a molecular weight of 468.58 g/mol, XLogP of 5.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-methoxyphenoxy)butanoate is sourced from PubChem (CID 55306608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).