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

C21H21ClN2O2S — CID 46008357

IUPACN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccccc1
InChIInChI=1S/C21H21ClN2O2S/c1-15(2)24(21(25)16-6-4-3-5-7-16)12-18-14-27-20(23-18)13-26-19-10-8-17(22)9-11-19/h3-11,14-15H,12-13H2,1-2H3
InChIKeyYNRHBOYESHCLSP-UHFFFAOYSA-N
MW400.93 g/mol
LogP5.43
Rot. Bonds7

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

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 46008357) has the molecular formula C21H21ClN2O2S and a molecular weight of 400.93 g/mol. Its IUPAC name is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID46008357
Molecular FormulaC21H21ClN2O2S
Molecular Weight400.93 g/mol
Exact Mass400.10
IUPAC NameN-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
SMILESCC(C)N(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccccc1
InChIInChI=1S/C21H21ClN2O2S/c1-15(2)24(21(25)16-6-4-3-5-7-16)12-18-14-27-20(23-18)13-26-19-10-8-17(22)9-11-19/h3-11,14-15H,12-13H2,1-2H3
InChIKeyYNRHBOYESHCLSP-UHFFFAOYSA-N
XLogP5.43
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.93
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009294
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methyl-N-propan-2-ylbenzamide
CID 46008365
4-fluoro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009193
N-butan-2-yl-4-chloro-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 42682545
4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 42837524
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
2-methyl-N-[[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009300
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methylpropyl)benzamide
CID 46008327
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3,5-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165132
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42837405
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide (CID 46008357) is N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide is CC(C)N(Cc1csc(COc2ccc(Cl)cc2)n1)C(=O)c1ccccc1.
What is the InChIKey of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is YNRHBOYESHCLSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O2S/c1-15(2)24(21(25)16-6-4-3-5-7-16)12-18-14-27-20(23-18)13-26-19-10-8-17(22)9-11-19/h3-11,14-15H,12-13H2,1-2H3.
What are the key properties of N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide?
N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 400.93 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 46008357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).