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

C22H22ClN3O2S — CID 27674957

IUPAC2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2sc(-c3cccc(Cl)c3)nc2C)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-4-26(5-2)22(28)15-9-11-18(12-10-15)25-20(27)19-14(3)24-21(29-19)16-7-6-8-17(23)13-16/h6-13H,4-5H2,1-3H3,(H,25,27)
InChIKeyFEMRECGSWIIWOW-UHFFFAOYSA-N
MW427.96 g/mol
LogP5.51
Rot. Bonds6

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

2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 27674957) has the molecular formula C22H22ClN3O2S and a molecular weight of 427.96 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID27674957
Molecular FormulaC22H22ClN3O2S
Molecular Weight427.96 g/mol
Exact Mass427.11
IUPAC Name2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCCN(CC)C(=O)c1ccc(NC(=O)c2sc(-c3cccc(Cl)c3)nc2C)cc1
InChIInChI=1S/C22H22ClN3O2S/c1-4-26(5-2)22(28)15-9-11-18(12-10-15)25-20(27)19-14(3)24-21(29-19)16-7-6-8-17(23)13-16/h6-13H,4-5H2,1-3H3,(H,25,27)
InChIKeyFEMRECGSWIIWOW-UHFFFAOYSA-N
XLogP5.51
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.96
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55609828
2-(3-chlorophenyl)-N-ethyl-N-(2-hydroxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 78855413
N-butyl-2-(3-chlorophenyl)-N-ethyl-4-methyl-1,3-thiazole-5-carboxamide
CID 134015239
2-(3-chlorophenyl)-4-methyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 24646825
2-(3-chlorophenyl)-N-(3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9192536
2-(3-chlorophenyl)-N-(2,6-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60599394
N-[3-(diethylcarbamoyl)phenyl]-2-(4-ethoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 46547307
N-(3-acetamido-2-methylphenyl)-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 24673326
2-(3-chlorophenyl)-N-[3-(2-ethoxyethoxymethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55806862
2-(3-chlorophenyl)-N,N-bis(2-methoxyethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 55439249
4-methyl-2-phenyl-N-[4-(propylcarbamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 55892921
3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 27674957) is 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is CCN(CC)C(=O)c1ccc(NC(=O)c2sc(-c3cccc(Cl)c3)nc2C)cc1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is FEMRECGSWIIWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O2S/c1-4-26(5-2)22(28)15-9-11-18(12-10-15)25-20(27)19-14(3)24-21(29-19)16-7-6-8-17(23)13-16/h6-13H,4-5H2,1-3H3,(H,25,27).
What are the key properties of 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 427.96 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 27674957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).