2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

C21H20ClN3O3S — CID 53169176

IUPAC2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc(CC(=O)Nc3cccc(Cl)c3)nc2C)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-13-20(21(27)23-12-14-6-8-17(28-2)9-7-14)29-19(24-13)11-18(26)25-16-5-3-4-15(22)10-16/h3-10H,11-12H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyALYYHAPCNMYTHC-UHFFFAOYSA-N
MW429.93 g/mol
LogP4.22
Rot. Bonds7

About 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide

2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (PubChem CID 53169176) has the molecular formula C21H20ClN3O3S and a molecular weight of 429.93 g/mol. Its IUPAC name is 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
PubChem CID53169176
Molecular FormulaC21H20ClN3O3S
Molecular Weight429.93 g/mol
Exact Mass429.09
IUPAC Name2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
SMILESCOc1ccc(CNC(=O)c2sc(CC(=O)Nc3cccc(Cl)c3)nc2C)cc1
InChIInChI=1S/C21H20ClN3O3S/c1-13-20(21(27)23-12-14-6-8-17(28-2)9-7-14)29-19(24-13)11-18(26)25-16-5-3-4-15(22)10-16/h3-10H,11-12H2,1-2H3,(H,23,27)(H,25,26)
InChIKeyALYYHAPCNMYTHC-UHFFFAOYSA-N
XLogP4.22
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53169174
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53169178
2-(2-hydrazinyl-2-oxoethyl)-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122172016
2-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 53169171
2-[(4-chlorophenoxy)methyl]-N-[[3-[[2-(dimethylamino)acetyl]amino]phenyl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 55797096
2-[2-(benzylamino)-2-oxoethyl]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 9233075
N-[(4-chlorophenyl)methyl]-2-(methoxymethyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 110374810
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
N-[4-(3-chloroanilino)phenyl]-2-(4-methoxyphenyl)acetamide
CID 112986980
N-(3-chlorophenyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethoxy]benzamide
CID 162640903
2-[(4-chlorophenyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897590
N-[(4-chlorophenyl)methyl]-4-methyl-2-(phenoxymethyl)-1,3-thiazole-5-carboxamide
CID 28936066

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide (CID 53169176) is 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is COc1ccc(CNC(=O)c2sc(CC(=O)Nc3cccc(Cl)c3)nc2C)cc1.
What is the InChIKey of 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
The InChIKey is ALYYHAPCNMYTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3S/c1-13-20(21(27)23-12-14-6-8-17(28-2)9-7-14)29-19(24-13)11-18(26)25-16-5-3-4-15(22)10-16/h3-10H,11-12H2,1-2H3,(H,23,27)(H,25,26).
What are the key properties of 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide?
2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide has a molecular weight of 429.93 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-chloroanilino)-2-oxoethyl]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53169176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).