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

C21H20ClN3O2S — CID 55609828

IUPAC2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)Nc1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C21H20ClN3O2S/c1-12(2)19(26)24-16-8-5-9-17(11-16)25-20(27)18-13(3)23-21(28-18)14-6-4-7-15(22)10-14/h4-12H,1-3H3,(H,24,26)(H,25,27)
InChIKeyURCRMQNDBZNZIC-UHFFFAOYSA-N
MW413.93 g/mol
LogP5.62
Rot. Bonds5

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

2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 55609828) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID55609828
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
SMILESCc1nc(-c2cccc(Cl)c2)sc1C(=O)Nc1cccc(NC(=O)C(C)C)c1
InChIInChI=1S/C21H20ClN3O2S/c1-12(2)19(26)24-16-8-5-9-17(11-16)25-20(27)18-13(3)23-21(28-18)14-6-4-7-15(22)10-14/h4-12H,1-3H3,(H,24,26)(H,25,27)
InChIKeyURCRMQNDBZNZIC-UHFFFAOYSA-N
XLogP5.62
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.93
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-chlorophenyl)-N-(3-cyanophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 9192536
2-(4-ethoxyphenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 55609741
2-(3-chlorophenyl)-4-methyl-N-[4-methyl-3-(methylsulfamoyl)phenyl]-1,3-thiazole-5-carboxamide
CID 24646825
2-(3-chlorophenyl)-N-(2,6-difluorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 60599394
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-[4-(diethylcarbamoyl)phenyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 27674957
2-(3-chlorophenyl)-N-(2-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 27666433
N-(3-chlorophenyl)-4-methyl-2-pyridin-2-yl-1,3-thiazole-5-carboxamide
CID 9138637
2-(4-ethylphenyl)-4-methyl-N-[4-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide
CID 27674605
3-[4-methyl-5-(phenylcarbamoyl)-1,3-thiazol-2-yl]benzoic acid
CID 51115527
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(3-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 25347911

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide (CID 55609828) is 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide is Cc1nc(-c2cccc(Cl)c2)sc1C(=O)Nc1cccc(NC(=O)C(C)C)c1.
What is the InChIKey of 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is URCRMQNDBZNZIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c1-12(2)19(26)24-16-8-5-9-17(11-16)25-20(27)18-13(3)23-21(28-18)14-6-4-7-15(22)10-14/h4-12H,1-3H3,(H,24,26)(H,25,27).
What are the key properties of 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide?
2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 413.93 g/mol, XLogP of 5.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-4-methyl-N-[3-(2-methylpropanoylamino)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 55609828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).