N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide

C22H18F4N2O3S — CID 87349451

IUPACN-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ncc(F)s2)c1
InChIInChI=1S/C22H18F4N2O3S/c1-12(11-30-2)31-17-6-13(3-4-14-7-16(23)9-18(24)20(14)26)5-15(8-17)21(29)28-22-27-10-19(25)32-22/h3-10,12H,11H2,1-2H3,(H,27,28,29)/b4-3+/t12-/m0/s1
InChIKeyIRQARAMCHCYZHD-PCAWENJQSA-N
MW466.46 g/mol
LogP5.54
Rot. Bonds8

About N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide

N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide (PubChem CID 87349451) has the molecular formula C22H18F4N2O3S and a molecular weight of 466.46 g/mol. Its IUPAC name is N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide.

Molecular Properties

Compound NameN-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide
PubChem CID87349451
Molecular FormulaC22H18F4N2O3S
Molecular Weight466.46 g/mol
Exact Mass466.10
IUPAC NameN-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide
SMILESCOC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ncc(F)s2)c1
InChIInChI=1S/C22H18F4N2O3S/c1-12(11-30-2)31-17-6-13(3-4-14-7-16(23)9-18(24)20(14)26)5-15(8-17)21(29)28-22-27-10-19(25)32-22/h3-10,12H,11H2,1-2H3,(H,27,28,29)/b4-3+/t12-/m0/s1
InChIKeyIRQARAMCHCYZHD-PCAWENJQSA-N
XLogP5.54
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.46
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]-N-(5-fluoro-1,3-thiazol-2-yl)-5-[(2S)-1-methoxypropan-2-yl]oxybenzamide
CID 87349596
3-[(E)-2-(4-fluorophenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxy-N-(1,3-thiazol-2-yl)benzamide
CID 87349177
N-[5-(hydroperoxymethyl)-1,3-thiazol-2-yl]-3-[(Z)-3-methylbut-1-enyl]-5-propan-2-yloxybenzamide
CID 87419524
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] N-methylcarbamate
CID 59404935
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 86667874
[3-[[2-[[3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoyl]amino]-1,3-thiazol-5-yl]oxy]phenyl] 3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzoate
CID 59404938
2-[[3-(1-methoxypropan-2-yloxy)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]benzoyl]amino]-1,3-thiazole-5-carboxamide
CID 87220867
N-[5-(hydroxymethyl)-1,3-thiazol-2-yl]-3-(1-methoxypropan-2-yloxy)-5-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenoxy]benzamide
CID 88532151
4-diethoxyphosphorylphenol;N-[5-(4-diethoxyphosphorylphenoxy)-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide
CID 159614568
3-(1-methoxypropan-2-yloxy)-5-(4-methylsulfonylphenoxy)-N-(5-methyl-1,3,4-thiadiazol-2-yl)benzamide
CID 71021564
N-[5-[(6-fluoro-3-pyridinyl)oxy]-1,3-thiazol-2-yl]-3-[(2S)-1-methoxypropan-2-yl]oxy-5-(4-methylsulfonylphenoxy)benzamide;5-[(6-methyl-3-pyridinyl)oxy]-1,3-thiazol-2-amine
CID 157320410
methyl 2-[(3,4-difluorobenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 18103744

Frequently Asked Questions

What is the IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide?
The IUPAC name of N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide (CID 87349451) is N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide.
What is the SMILES notation for N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide?
The canonical SMILES for N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide is COC[C@H](C)Oc1cc(/C=C/c2cc(F)cc(F)c2F)cc(C(=O)Nc2ncc(F)s2)c1.
What is the InChIKey of N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide?
The InChIKey is IRQARAMCHCYZHD-PCAWENJQSA-N. The full InChI is InChI=1S/C22H18F4N2O3S/c1-12(11-30-2)31-17-6-13(3-4-14-7-16(23)9-18(24)20(14)26)5-15(8-17)21(29)28-22-27-10-19(25)32-22/h3-10,12H,11H2,1-2H3,(H,27,28,29)/b4-3+/t12-/m0/s1.
What are the key properties of N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide?
N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide has a molecular weight of 466.46 g/mol, XLogP of 5.54, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-fluoro-1,3-thiazol-2-yl)-3-[(2S)-1-methoxypropan-2-yl]oxy-5-[(E)-2-(2,3,5-trifluorophenyl)ethenyl]benzamide is sourced from PubChem (CID 87349451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).