N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide

C21H19Cl2FN2O2S — CID 46013201

IUPACN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19Cl2FN2O2S/c1-13(2)26(21(27)14-3-6-16(24)7-4-14)10-17-12-29-20(25-17)11-28-19-9-15(22)5-8-18(19)23/h3-9,12-13H,10-11H2,1-2H3
InChIKeyYDTNILUKPROJIA-UHFFFAOYSA-N
MW453.37 g/mol
LogP6.22
Rot. Bonds7

About N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide

N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (PubChem CID 46013201) has the molecular formula C21H19Cl2FN2O2S and a molecular weight of 453.37 g/mol. Its IUPAC name is N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
PubChem CID46013201
Molecular FormulaC21H19Cl2FN2O2S
Molecular Weight453.37 g/mol
Exact Mass452.05
IUPAC NameN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19Cl2FN2O2S/c1-13(2)26(21(27)14-3-6-16(24)7-4-14)10-17-12-29-20(25-17)11-28-19-9-15(22)5-8-18(19)23/h3-9,12-13H,10-11H2,1-2H3
InChIKeyYDTNILUKPROJIA-UHFFFAOYSA-N
XLogP6.22
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.37
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 46013202
4-fluoro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009193
4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42837524
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 42682480
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008357
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916
N-butan-2-yl-4-fluoro-N-[[2-[(2-propan-2-ylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008095
4-chloro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-propan-2-ylbenzamide
CID 46006413
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 46013156
N-[(2S)-butan-2-yl]-N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluorobenzamide
CID 93165818
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165239

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide (CID 46013201) is N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is CC(C)N(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
The InChIKey is YDTNILUKPROJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2FN2O2S/c1-13(2)26(21(27)14-3-6-16(24)7-4-14)10-17-12-29-20(25-17)11-28-19-9-15(22)5-8-18(19)23/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide?
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide has a molecular weight of 453.37 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 46013201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).