N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide

C21H16F5N3O4S — CID 143120876

IUPACN-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCc2cc(F)cc(F)c2)cs1
InChIInChI=1S/C21H16F5N3O4S/c22-13-5-12(6-14(23)7-13)8-28-20(31)17-11-34-19(29-17)9-27-18(30)10-32-15-1-3-16(4-2-15)33-21(24,25)26/h1-7,11H,8-10H2,(H,27,30)(H,28,31)
InChIKeyOYNSTQBHTZQXKJ-UHFFFAOYSA-N
MW501.43 g/mol
LogP3.95
Rot. Bonds9

About N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide

N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide (PubChem CID 143120876) has the molecular formula C21H16F5N3O4S and a molecular weight of 501.43 g/mol. Its IUPAC name is N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
PubChem CID143120876
Molecular FormulaC21H16F5N3O4S
Molecular Weight501.43 g/mol
Exact Mass501.08
IUPAC NameN-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
SMILESO=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCc2cc(F)cc(F)c2)cs1
InChIInChI=1S/C21H16F5N3O4S/c22-13-5-12(6-14(23)7-13)8-28-20(31)17-11-34-19(29-17)9-27-18(30)10-32-15-1-3-16(4-2-15)33-21(24,25)26/h1-7,11H,8-10H2,(H,27,30)(H,28,31)
InChIKeyOYNSTQBHTZQXKJ-UHFFFAOYSA-N
XLogP3.95
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.43
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 87872776
N-[(2,4-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 69026353
N-[(2-methoxyphenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 11562323
N-[(1S)-1-cyclohexylethyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 143120882
2-[[[2-(4-ethylphenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119244722
N-[[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-1,3-thiazol-2-yl]methyl]-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 91036015
2-(2-aminoethyl)-N-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120619699
2-[(4-fluorophenoxy)methyl]-N-[(3-fluorophenyl)methyl]-1,3-thiazole-4-carboxamide
CID 46149440
N-[2-(3-chlorophenyl)ethyl]-2-[[[2-(4-iodophenoxy)acetyl]amino]methyl]-1,3-thiazole-4-carboxamide
CID 11563067
N-[(4-methylphenyl)methyl]-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955220
2-(2-aminoethyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 120620969
2-(aminomethyl)-N-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]-1,3-thiazole-4-carboxamide;hydrochloride
CID 119712592

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide (CID 143120876) is N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide is O=C(COc1ccc(OC(F)(F)F)cc1)NCc1nc(C(=O)NCc2cc(F)cc(F)c2)cs1.
What is the InChIKey of N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
The InChIKey is OYNSTQBHTZQXKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F5N3O4S/c22-13-5-12(6-14(23)7-13)8-28-20(31)17-11-34-19(29-17)9-27-18(30)10-32-15-1-3-16(4-2-15)33-21(24,25)26/h1-7,11H,8-10H2,(H,27,30)(H,28,31).
What are the key properties of N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide?
N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide has a molecular weight of 501.43 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluorophenyl)methyl]-2-[[[2-[4-(trifluoromethoxy)phenoxy]acetyl]amino]methyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 143120876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).