4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide

C23H25ClN2O4S — CID 42837524

IUPAC4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOc1cccc(OC)c1OCc1nc(CN(C(=O)c2ccc(Cl)cc2)C(C)C)cs1
InChIInChI=1S/C23H25ClN2O4S/c1-15(2)26(23(27)16-8-10-17(24)11-9-16)12-18-14-31-21(25-18)13-30-22-19(28-3)6-5-7-20(22)29-4/h5-11,14-15H,12-13H2,1-4H3
InChIKeyIFGFHTUXFAZHHW-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.44
Rot. Bonds9

About 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide

4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide (PubChem CID 42837524) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
PubChem CID42837524
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
SMILESCOc1cccc(OC)c1OCc1nc(CN(C(=O)c2ccc(Cl)cc2)C(C)C)cs1
InChIInChI=1S/C23H25ClN2O4S/c1-15(2)26(23(27)16-8-10-17(24)11-9-16)12-18-14-31-21(25-18)13-30-22-19(28-3)6-5-7-20(22)29-4/h5-11,14-15H,12-13H2,1-4H3
InChIKeyIFGFHTUXFAZHHW-UHFFFAOYSA-N
XLogP5.44
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[2-[(4-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008357
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-fluoro-N-propan-2-ylbenzamide
CID 46013201
N-[(2S)-butan-2-yl]-4-chloro-N-[[2-[(2-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165916
N-[(2R)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-3-methylbutanamide
CID 93165943
N-[[2-[(3,4-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-propan-2-ylbenzamide
CID 42837405
N-[(2R)-butan-2-yl]-4-chloro-N-[[2-[(3-chlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165317
4-fluoro-N-[[2-(phenoxymethyl)-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46009193
N-[(2S)-butan-2-yl]-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]cyclopropanecarboxamide
CID 93165952
N-[(2S)-butan-2-yl]-N-[[2-[(2-methoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 93165197
4-methyl-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide
CID 46008746
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-methoxy-N-propan-2-ylbenzamide
CID 42837427

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide (CID 42837524) is 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide is COc1cccc(OC)c1OCc1nc(CN(C(=O)c2ccc(Cl)cc2)C(C)C)cs1.
What is the InChIKey of 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide?
The InChIKey is IFGFHTUXFAZHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-15(2)26(23(27)16-8-10-17(24)11-9-16)12-18-14-31-21(25-18)13-30-22-19(28-3)6-5-7-20(22)29-4/h5-11,14-15H,12-13H2,1-4H3.
What are the key properties of 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide?
4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide has a molecular weight of 460.98 g/mol, XLogP of 5.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[[2-[(2,6-dimethoxyphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 42837524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).