[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

C23H23ClN2O4S — CID 55449617

IUPAC[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)OC(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H23ClN2O4S/c1-15-21(31-20(26-15)14-29-19-10-8-18(24)9-11-19)23(28)30-16(2)22(27)25-13-12-17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,25,27)
InChIKeyADMBAAQXYBCBQP-UHFFFAOYSA-N
MW458.97 g/mol
LogP4.59
Rot. Bonds9

About [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate

[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55449617) has the molecular formula C23H23ClN2O4S and a molecular weight of 458.97 g/mol. Its IUPAC name is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID55449617
Molecular FormulaC23H23ClN2O4S
Molecular Weight458.97 g/mol
Exact Mass458.11
IUPAC Name[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCc1nc(COc2ccc(Cl)cc2)sc1C(=O)OC(C)C(=O)NCCc1ccccc1
InChIInChI=1S/C23H23ClN2O4S/c1-15-21(31-20(26-15)14-29-19-10-8-18(24)9-11-19)23(28)30-16(2)22(27)25-13-12-17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,25,27)
InChIKeyADMBAAQXYBCBQP-UHFFFAOYSA-N
XLogP4.59
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.97
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449738
[1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 46646474
[1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 55449679
[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 42922482
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066
2-[(4-chlorophenoxy)methyl]-4-methyl-N,N-di(propan-2-yl)-1,3-thiazole-5-carboxamide
CID 56530490
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-methylthiophene-2-carboxylate
CID 46619711
2-[(4-chlorophenoxy)methyl]-N,4-dimethyl-N-(2-phenoxyethyl)-1,3-thiazole-5-carboxamide
CID 46586534
2-[(4-chlorophenoxy)methyl]-4-methyl-N-[(1S)-2-(methylamino)-2-oxo-1-phenylethyl]-1,3-thiazole-5-carboxamide
CID 51962865
3-[[2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carbonyl]-methylamino]propanoic acid
CID 119232739
N-[2-[(4-chlorobenzoyl)amino]ethyl]-2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55546254
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-chlorophenoxy)acetate
CID 55416665

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate (CID 55449617) is [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is Cc1nc(COc2ccc(Cl)cc2)sc1C(=O)OC(C)C(=O)NCCc1ccccc1.
What is the InChIKey of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is ADMBAAQXYBCBQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O4S/c1-15-21(31-20(26-15)14-29-19-10-8-18(24)9-11-19)23(28)30-16(2)22(27)25-13-12-17-6-4-3-5-7-17/h3-11,16H,12-14H2,1-2H3,(H,25,27).
What are the key properties of [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate?
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 458.97 g/mol, XLogP of 4.59, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55449617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).