N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

C16H17F4N3OS — CID 131996935

IUPACN-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C)Cc1sc(NC(C)=O)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F4N3OS/c1-4-23(3)8-13-14(22-15(25-13)21-9(2)24)10-5-11(16(18,19)20)7-12(17)6-10/h5-7H,4,8H2,1-3H3,(H,21,22,24)
InChIKeyVOPHPAHEFOARLI-UHFFFAOYSA-N
MW375.39 g/mol
LogP4.38
Rot. Bonds5

About N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide

N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 131996935) has the molecular formula C16H17F4N3OS and a molecular weight of 375.39 g/mol. Its IUPAC name is N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
PubChem CID131996935
Molecular FormulaC16H17F4N3OS
Molecular Weight375.39 g/mol
Exact Mass375.10
IUPAC NameN-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
SMILESCCN(C)Cc1sc(NC(C)=O)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C16H17F4N3OS/c1-4-23(3)8-13-14(22-15(25-13)21-9(2)24)10-5-11(16(18,19)20)7-12(17)6-10/h5-7H,4,8H2,1-3H3,(H,21,22,24)
InChIKeyVOPHPAHEFOARLI-UHFFFAOYSA-N
XLogP4.38
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[5-[[(2S,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 129016535
4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine
CID 172802845
1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630425
N-[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 129016624
ethane;N-[4-[3-hydroxy-4-(trifluoromethyl)phenyl]-5-(2-methylpropyl)-1,3-thiazol-2-yl]acetamide
CID 167489119
methyl 2-[3-fluoro-5-(trifluoromethyl)phenyl]-4-methyl-1,3-thiazole-5-carboxylate
CID 115350310
tert-butyl (3S)-4-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]-3-methylpiperazine-1-carboxylate
CID 129016467
5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-amine
CID 126741263
sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 159186877
diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium
CID 162566990
4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(2-methoxyethylamino)methyl]-1,3-thiazol-2-amine
CID 138638587
2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 162005329

Frequently Asked Questions

What is the IUPAC name of N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The IUPAC name of N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide (CID 131996935) is N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is CCN(C)Cc1sc(NC(C)=O)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
The InChIKey is VOPHPAHEFOARLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3OS/c1-4-23(3)8-13-14(22-15(25-13)21-9(2)24)10-5-11(16(18,19)20)7-12(17)6-10/h5-7H,4,8H2,1-3H3,(H,21,22,24).
What are the key properties of N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide?
N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 375.39 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 131996935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).