2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide

C21H17F4N3O3S — CID 46106194

IUPAC2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCNC(=O)c1csc(COc2ccccc2F)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F4N3O3S/c22-15-3-1-2-4-17(15)31-11-18-28-16(12-32-18)20(30)27-10-9-26-19(29)13-5-7-14(8-6-13)21(23,24)25/h1-8,12H,9-11H2,(H,26,29)(H,27,30)
InChIKeyFVTBAWPNNFECPZ-UHFFFAOYSA-N
MW467.44 g/mol
LogP4.04
Rot. Bonds8

About 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide

2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide (PubChem CID 46106194) has the molecular formula C21H17F4N3O3S and a molecular weight of 467.44 g/mol. Its IUPAC name is 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide
PubChem CID46106194
Molecular FormulaC21H17F4N3O3S
Molecular Weight467.44 g/mol
Exact Mass467.09
IUPAC Name2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide
SMILESO=C(NCCNC(=O)c1csc(COc2ccccc2F)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F4N3O3S/c22-15-3-1-2-4-17(15)31-11-18-28-16(12-32-18)20(30)27-10-9-26-19(29)13-5-7-14(8-6-13)21(23,24)25/h1-8,12H,9-11H2,(H,26,29)(H,27,30)
InChIKeyFVTBAWPNNFECPZ-UHFFFAOYSA-N
XLogP4.04
TPSA80.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.44
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[(3,4-dichlorobenzoyl)amino]ethyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106176
N-cyclopropyl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24713029
N-[2-[(2-fluorobenzoyl)amino]ethyl]-2-[(2-methoxyphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106073
N-[2-[(4-fluorobenzoyl)amino]ethyl]-2-[(4-methylphenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46105822
N-butan-2-yl-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 24712817
N-[4-[(3,4-dichlorobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106236
2-[(2,4-difluorophenoxy)methyl]-N-[2-(dimethylamino)ethyl]-1,3-thiazole-4-carboxamide
CID 24712990
N-propyl-2-[2-[[4-(trifluoromethyl)phenyl]methoxy]phenyl]-1,3-thiazole-4-carboxamide
CID 46067162
2-(phenoxymethyl)-N-[(1S,2R)-2-[[4-(trifluoromethyl)benzoyl]amino]cyclohexyl]-1,3-thiazole-4-carboxamide
CID 93014437
N-[4-[(3-bromobenzoyl)amino]cyclohexyl]-2-[(2-fluorophenoxy)methyl]-1,3-thiazole-4-carboxamide
CID 46106244
N'-[2-(2-fluorophenoxy)acetyl]-4-(trifluoromethyl)benzohydrazide
CID 7601146
2-[[2-(trifluoromethyl)phenoxy]methyl]-1,3-thiazole-4-carboxylic acid
CID 117187055

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide (CID 46106194) is 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide is O=C(NCCNC(=O)c1csc(COc2ccccc2F)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide?
The InChIKey is FVTBAWPNNFECPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F4N3O3S/c22-15-3-1-2-4-17(15)31-11-18-28-16(12-32-18)20(30)27-10-9-26-19(29)13-5-7-14(8-6-13)21(23,24)25/h1-8,12H,9-11H2,(H,26,29)(H,27,30).
What are the key properties of 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide?
2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide has a molecular weight of 467.44 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-fluorophenoxy)methyl]-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 46106194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).