N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

C21H19Cl2N3O3S — CID 55877382

IUPACN-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc(NC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc1Cl
InChIInChI=1S/C21H19Cl2N3O3S/c1-12-18(30-21(25-12)13-3-5-14(22)6-4-13)20(28)26-15-7-8-16(17(23)11-15)19(27)24-9-10-29-2/h3-8,11H,9-10H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyCPTJZUFKWWTFDJ-UHFFFAOYSA-N
MW464.37 g/mol
LogP5.05
Rot. Bonds7

About N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide

N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 55877382) has the molecular formula C21H19Cl2N3O3S and a molecular weight of 464.37 g/mol. Its IUPAC name is N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID55877382
Molecular FormulaC21H19Cl2N3O3S
Molecular Weight464.37 g/mol
Exact Mass463.05
IUPAC NameN-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOCCNC(=O)c1ccc(NC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc1Cl
InChIInChI=1S/C21H19Cl2N3O3S/c1-12-18(30-21(25-12)13-3-5-14(22)6-4-13)20(28)26-15-7-8-16(17(23)11-15)19(27)24-9-10-29-2/h3-8,11H,9-10H2,1-2H3,(H,24,27)(H,26,28)
InChIKeyCPTJZUFKWWTFDJ-UHFFFAOYSA-N
XLogP5.05
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]amino]propanoic acid
CID 29134816
2-(4-chlorophenyl)-4-methyl-N-[3-(methylamino)propyl]-1,3-thiazole-5-carboxamide
CID 119432753
2-(4-chlorophenyl)-N-(3-ethoxypropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24512647
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55415381
2-(2,6-dichlorophenyl)-N-(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 52899426
N-(4-carbamoyl-3-chlorophenyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 39170277
2-(4-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24948936
2-(4-fluorophenyl)-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55624281
N-(2-methoxyethyl)-4-methyl-2-thiophen-3-yl-1,3-thiazole-5-carboxamide
CID 17489055
2-(4-chlorophenyl)-N-[3-(dimethylsulfamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 25434513
2-(4-methoxyphenyl)-4-methyl-N-[2-(4-methylphenoxy)ethyl]-1,3-thiazole-5-carboxamide
CID 9456699
2-(4-chlorophenyl)-N-[2-(furan-2-carbonylamino)ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 24683000

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide (CID 55877382) is N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is COCCNC(=O)c1ccc(NC(=O)c2sc(-c3ccc(Cl)cc3)nc2C)cc1Cl.
What is the InChIKey of N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is CPTJZUFKWWTFDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O3S/c1-12-18(30-21(25-12)13-3-5-14(22)6-4-13)20(28)26-15-7-8-16(17(23)11-15)19(27)24-9-10-29-2/h3-8,11H,9-10H2,1-2H3,(H,24,27)(H,26,28).
What are the key properties of N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide?
N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 5.05, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-(2-methoxyethylcarbamoyl)phenyl]-2-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55877382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).