2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide

C21H19ClF2N2O2S — CID 47018873

IUPAC2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)Cc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClF2N2O2S/c1-13(14-3-8-18(23)19(24)9-14)26(2)21(27)10-16-12-29-20(25-16)11-28-17-6-4-15(22)5-7-17/h3-9,12-13H,10-11H2,1-2H3
InChIKeyOCEKVGDQLMPWIP-UHFFFAOYSA-N
MW436.91 g/mol
LogP5.42
Rot. Bonds7

About 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide

2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide (PubChem CID 47018873) has the molecular formula C21H19ClF2N2O2S and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
PubChem CID47018873
Molecular FormulaC21H19ClF2N2O2S
Molecular Weight436.91 g/mol
Exact Mass436.08
IUPAC Name2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide
SMILESCC(c1ccc(F)c(F)c1)N(C)C(=O)Cc1csc(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C21H19ClF2N2O2S/c1-13(14-3-8-18(23)19(24)9-14)26(2)21(27)10-16-12-29-20(25-16)11-28-17-6-4-15(22)5-7-17/h3-9,12-13H,10-11H2,1-2H3
InChIKeyOCEKVGDQLMPWIP-UHFFFAOYSA-N
XLogP5.42
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.91
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(4-fluorophenyl)ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 51267222
N-(1-aminopropan-2-yl)-2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methylacetamide
CID 119584983
N-[1-(3,4-difluorophenyl)ethyl]-N-methyl-2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetamide
CID 46511782
N-[(1R)-1-(3,4-difluorophenyl)ethyl]-2-[2-(2,5-dimethylpyrrol-1-yl)-1,3-thiazol-4-yl]-N-methylacetamide
CID 51955974
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-ethyl-N-(4-fluorophenyl)acetamide
CID 18272289
N-(1-aminopropan-2-yl)-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 119583421
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-(2,2-dimethylpropyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 56531190
N-[(1S)-1-[4-(benzimidazol-1-yl)phenyl]ethyl]-N-methyl-2-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]acetamide
CID 40795865
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-methyl-N-piperidin-4-ylacetamide;dihydrochloride
CID 119444328
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[2-oxo-2-(propan-2-ylamino)ethyl]acetamide
CID 34141754
N-[1-(4-chlorophenyl)ethyl]-N-methyl-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 42951802
(2S)-2-[[2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]acetyl]amino]-3-methylbutanoic acid
CID 119359348

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide (CID 47018873) is 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide is CC(c1ccc(F)c(F)c1)N(C)C(=O)Cc1csc(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide?
The InChIKey is OCEKVGDQLMPWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N2O2S/c1-13(14-3-8-18(23)19(24)9-14)26(2)21(27)10-16-12-29-20(25-16)11-28-17-6-4-15(22)5-7-17/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide?
2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide has a molecular weight of 436.91 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]-N-[1-(3,4-difluorophenyl)ethyl]-N-methylacetamide is sourced from PubChem (CID 47018873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).