N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide

C22H22Cl2FN3O2S — CID 46013197

IUPACN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
SMILESCN(C)CCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccccc1F
InChIInChI=1S/C22H22Cl2FN3O2S/c1-27(2)9-10-28(22(29)17-5-3-4-6-19(17)25)12-16-14-31-21(26-16)13-30-20-11-15(23)7-8-18(20)24/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyZALQMBWIOKBOGI-UHFFFAOYSA-N
MW482.41 g/mol
LogP5.37
Rot. Bonds9

About N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide

N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide (PubChem CID 46013197) has the molecular formula C22H22Cl2FN3O2S and a molecular weight of 482.41 g/mol. Its IUPAC name is N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
PubChem CID46013197
Molecular FormulaC22H22Cl2FN3O2S
Molecular Weight482.41 g/mol
Exact Mass481.08
IUPAC NameN-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide
SMILESCN(C)CCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccccc1F
InChIInChI=1S/C22H22Cl2FN3O2S/c1-27(2)9-10-28(22(29)17-5-3-4-6-19(17)25)12-16-14-31-21(26-16)13-30-20-11-15(23)7-8-18(20)24/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyZALQMBWIOKBOGI-UHFFFAOYSA-N
XLogP5.37
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
CID 46013200
N-[[2-[(2,3-dimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-2-fluoro-N-(2-methoxyethyl)benzamide
CID 46009064
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-methoxy-N-(2-methoxyethyl)benzamide
CID 46013156
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-4-fluoro-N-propan-2-ylbenzamide
CID 46013201
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-piperidin-1-ylethyl)acetamide
CID 46013165
2-[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]acetic acid
CID 4980659
N-[[5-chloro-2-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]phenyl]methyl]-2-fluoro-N-(1-phenylethyl)benzamide
CID 46006494
2-fluoro-N-[[3-[[4-(hydroxymethyl)-1,3-thiazol-2-yl]methoxy]-4-methoxyphenyl]methyl]-N-(2-methoxyethyl)benzamide
CID 46006377
2-fluoro-N-[[2-[(3-methylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-prop-2-enylbenzamide
CID 46008823
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-propan-2-ylfuran-2-carboxamide
CID 46013202
2-fluoro-N-propan-2-yl-N-[[2-[(2,3,5-trimethylphenoxy)methyl]-1,3-thiazol-4-yl]methyl]benzamide
CID 46008543
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-(2-piperidin-1-ylethyl)cyclopentanecarboxamide
CID 42837942

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?
The IUPAC name of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide (CID 46013197) is N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide.
What is the SMILES notation for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?
The canonical SMILES for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide is CN(C)CCN(Cc1csc(COc2cc(Cl)ccc2Cl)n1)C(=O)c1ccccc1F.
What is the InChIKey of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?
The InChIKey is ZALQMBWIOKBOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Cl2FN3O2S/c1-27(2)9-10-28(22(29)17-5-3-4-6-19(17)25)12-16-14-31-21(26-16)13-30-20-11-15(23)7-8-18(20)24/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide?
N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide has a molecular weight of 482.41 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(2,5-dichlorophenoxy)methyl]-1,3-thiazol-4-yl]methyl]-N-[2-(dimethylamino)ethyl]-2-fluorobenzamide is sourced from PubChem (CID 46013197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).