N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide

C21H19ClN2O3S — CID 24617107

IUPACN-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
SMILESCC(=O)c1cc(Cl)ccc1OCc1csc(N(C(C)=O)c2cccc(C)c2)n1
InChIInChI=1S/C21H19ClN2O3S/c1-13-5-4-6-18(9-13)24(15(3)26)21-23-17(12-28-21)11-27-20-8-7-16(22)10-19(20)14(2)25/h4-10,12H,11H2,1-3H3
InChIKeyYBLVQANOJKLSGI-UHFFFAOYSA-N
MW414.91 g/mol
LogP5.57
Rot. Bonds6

About N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide

N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide (PubChem CID 24617107) has the molecular formula C21H19ClN2O3S and a molecular weight of 414.91 g/mol. Its IUPAC name is N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
PubChem CID24617107
Molecular FormulaC21H19ClN2O3S
Molecular Weight414.91 g/mol
Exact Mass414.08
IUPAC NameN-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
SMILESCC(=O)c1cc(Cl)ccc1OCc1csc(N(C(C)=O)c2cccc(C)c2)n1
InChIInChI=1S/C21H19ClN2O3S/c1-13-5-4-6-18(9-13)24(15(3)26)21-23-17(12-28-21)11-27-20-8-7-16(22)10-19(20)14(2)25/h4-10,12H,11H2,1-3H3
InChIKeyYBLVQANOJKLSGI-UHFFFAOYSA-N
XLogP5.57
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.91
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[4-[(2-bromophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 16610927
2-[[2-(N-acetyl-2,3-dimethylanilino)-1,3-thiazol-4-yl]methoxy]-5-chlorobenzamide
CID 24598889
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
CID 7867411
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-fluorobenzoate
CID 7508511
N-[4-[(4-benzoylphenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide
CID 16611293
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 5-chloro-2-methoxybenzoate
CID 7581809
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2,4-difluorobenzoate
CID 7951391
N-(3-methylphenyl)-N-[4-[[3-(trifluoromethyl)phenoxy]methyl]-1,3-thiazol-2-yl]acetamide
CID 16611297
N-[4-[(4-chloro-2-nitrophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3,4-dimethylphenyl)acetamide
CID 38930709
[2-(N-acetyl-3-methylanilino)-1,3-thiazol-4-yl]methyl 2-chloro-4-fluorobenzoate
CID 16529408
[2-(N-acetylanilino)-1,3-thiazol-4-yl]methyl 2-[(3-methylphenyl)methoxy]benzoate
CID 16514853
[2-(N-acetyl-3-chloroanilino)-1,3-thiazol-4-yl]methyl 2,3-dimethylbenzoate
CID 7968229

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide (CID 24617107) is N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide is CC(=O)c1cc(Cl)ccc1OCc1csc(N(C(C)=O)c2cccc(C)c2)n1.
What is the InChIKey of N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is YBLVQANOJKLSGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O3S/c1-13-5-4-6-18(9-13)24(15(3)26)21-23-17(12-28-21)11-27-20-8-7-16(22)10-19(20)14(2)25/h4-10,12H,11H2,1-3H3.
What are the key properties of N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide?
N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 414.91 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-acetyl-4-chlorophenoxy)methyl]-1,3-thiazol-2-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 24617107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).