ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate

C23H32N2O4S — CID 172634622

IUPACethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)n1
InChIInChI=1S/C23H32N2O4S/c1-7-28-20(27)18-14-30-21(24-18)25-19(26)12-13-29-17-10-8-16(9-11-17)23(5,6)15-22(2,3)4/h8-11,14H,7,12-13,15H2,1-6H3,(H,24,25,26)
InChIKeyFYUWLUVBEAASGL-UHFFFAOYSA-N
MW432.59 g/mol
LogP5.44
Rot. Bonds9

About ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate

ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate (PubChem CID 172634622) has the molecular formula C23H32N2O4S and a molecular weight of 432.59 g/mol. Its IUPAC name is ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate
PubChem CID172634622
Molecular FormulaC23H32N2O4S
Molecular Weight432.59 g/mol
Exact Mass432.21
IUPAC Nameethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)n1
InChIInChI=1S/C23H32N2O4S/c1-7-28-20(27)18-14-30-21(24-18)25-19(26)12-13-29-17-10-8-16(9-11-17)23(5,6)15-22(2,3)4/h8-11,14H,7,12-13,15H2,1-6H3,(H,24,25,26)
InChIKeyFYUWLUVBEAASGL-UHFFFAOYSA-N
XLogP5.44
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.59
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[4-[4-(2-methylbutan-2-yl)phenoxy]butanoylamino]-1,3-thiazol-4-yl]acetate
CID 19237070
ethyl 2-[[4-[4-[(4-ethoxycarbonyl-1,3-thiazol-2-yl)carbamoyl]phenoxy]benzoyl]amino]-1,3-thiazole-4-carboxylate
CID 5218735
N-(4-methyl-1,3-thiazol-2-yl)-3-phenoxypropanamide
CID 17361679
ethyl 2-[[2-(4-methylphenyl)acetyl]amino]-1,3-thiazole-4-carboxylate
CID 43951121
N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19178629
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetamide
CID 19171311
N-[3-(trifluoromethoxy)phenyl]-3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanamide
CID 172634599
ethyl 2-[[3-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]benzoyl]amino]acetate
CID 142425322
ethyl 2-[3-(2,4-dimethylphenyl)propanoylamino]-1,3-thiazole-4-carboxylate
CID 51294869
ethyl 2-[3-(4-ethylphenoxy)propanoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 108807240
ethyl 2-[(4-cyanobenzoyl)amino]-1,3-thiazole-4-carboxylate
CID 748001
ethyl 2-[(4-methoxyphenyl)carbamothioylamino]-1,3-thiazole-4-carboxylate
CID 155815410

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate (CID 172634622) is ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(NC(=O)CCOc2ccc(C(C)(C)CC(C)(C)C)cc2)n1.
What is the InChIKey of ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate?
The InChIKey is FYUWLUVBEAASGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O4S/c1-7-28-20(27)18-14-30-21(24-18)25-19(26)12-13-29-17-10-8-16(9-11-17)23(5,6)15-22(2,3)4/h8-11,14H,7,12-13,15H2,1-6H3,(H,24,25,26).
What are the key properties of ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate?
ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate has a molecular weight of 432.59 g/mol, XLogP of 5.44, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]propanoylamino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 172634622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).