5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

C20H17Cl3F3N3S — CID 10117501

IUPAC5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C20H17Cl3F3N3S/c1-2-29(10-12-6-4-3-5-7-12)11-16-18(20(24,25)26)28-19(30-16)27-17-14(22)8-13(21)9-15(17)23/h3-9H,2,10-11H2,1H3,(H,27,28)
InChIKeyHGXJGAVLYNDTFI-UHFFFAOYSA-N
MW494.80 g/mol
LogP7.89
Rot. Bonds7

About 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 10117501) has the molecular formula C20H17Cl3F3N3S and a molecular weight of 494.80 g/mol. Its IUPAC name is 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID10117501
Molecular FormulaC20H17Cl3F3N3S
Molecular Weight494.80 g/mol
Exact Mass493.02
IUPAC Name5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C20H17Cl3F3N3S/c1-2-29(10-12-6-4-3-5-7-12)11-16-18(20(24,25)26)28-19(30-16)27-17-14(22)8-13(21)9-15(17)23/h3-9H,2,10-11H2,1H3,(H,27,28)
InChIKeyHGXJGAVLYNDTFI-UHFFFAOYSA-N
XLogP7.89
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.80
LogP ≤ 57.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 10117501) is 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is CCN(Cc1ccccc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is HGXJGAVLYNDTFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl3F3N3S/c1-2-29(10-12-6-4-3-5-7-12)11-16-18(20(24,25)26)28-19(30-16)27-17-14(22)8-13(21)9-15(17)23/h3-9H,2,10-11H2,1H3,(H,27,28).
What are the key properties of 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 494.80 g/mol, XLogP of 7.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[benzyl(ethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10117501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).