[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

C22H21ClN2O3S — CID 46671041

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClN2O3S/c1-15(2)25(12-16-6-4-3-5-7-16)20(26)13-28-22(27)19-14-29-21(24-19)17-8-10-18(23)11-9-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyBALHRPRDRQGZBA-UHFFFAOYSA-N
MW428.94 g/mol
LogP5.06
Rot. Bonds7

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (PubChem CID 46671041) has the molecular formula C22H21ClN2O3S and a molecular weight of 428.94 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
PubChem CID46671041
Molecular FormulaC22H21ClN2O3S
Molecular Weight428.94 g/mol
Exact Mass428.10
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1
InChIInChI=1S/C22H21ClN2O3S/c1-15(2)25(12-16-6-4-3-5-7-16)20(26)13-28-22(27)19-14-29-21(24-19)17-8-10-18(23)11-9-17/h3-11,14-15H,12-13H2,1-2H3
InChIKeyBALHRPRDRQGZBA-UHFFFAOYSA-N
XLogP5.06
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.94
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27142395
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 46827373
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-(4-ethylphenyl)-1,3-thiazole-4-carboxylate
CID 8837872
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 55394641
N-benzyl-2-(4-methoxyphenyl)-N-propan-2-yl-1,3-thiazole-4-carboxamide
CID 24609849
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] quinoline-2-carboxylate
CID 2630730
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46640855
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27142859
N-benzyl-2-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-N-propan-2-ylacetamide
CID 24609866
[2-(4-ethoxyphenyl)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 46640740
[2-(2-acetylanilino)-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 27142592
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-amino-3,5-dichlorobenzoate
CID 2620401

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate (CID 46671041) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1csc(-c2ccc(Cl)cc2)n1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
The InChIKey is BALHRPRDRQGZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O3S/c1-15(2)25(12-16-6-4-3-5-7-16)20(26)13-28-22(27)19-14-29-21(24-19)17-8-10-18(23)11-9-17/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate has a molecular weight of 428.94 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(4-chlorophenyl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 46671041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).