5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine

C22H19Cl3F3N3O2S — CID 10144038

IUPAC5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCN(Cc1ccc2c(c1)OCO2)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C22H19Cl3F3N3O2S/c1-2-5-31(9-12-3-4-16-17(6-12)33-11-32-16)10-18-20(22(26,27)28)30-21(34-18)29-19-14(24)7-13(23)8-15(19)25/h3-4,6-8H,2,5,9-11H2,1H3,(H,29,30)
InChIKeySWIBFWUNUBLKNW-UHFFFAOYSA-N
MW552.83 g/mol
LogP8.01
Rot. Bonds8

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

5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 10144038) has the molecular formula C22H19Cl3F3N3O2S and a molecular weight of 552.83 g/mol. Its IUPAC name is 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID10144038
Molecular FormulaC22H19Cl3F3N3O2S
Molecular Weight552.83 g/mol
Exact Mass551.02
IUPAC Name5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCN(Cc1ccc2c(c1)OCO2)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C22H19Cl3F3N3O2S/c1-2-5-31(9-12-3-4-16-17(6-12)33-11-32-16)10-18-20(22(26,27)28)30-21(34-18)29-19-14(24)7-13(23)8-15(19)25/h3-4,6-8H,2,5,9-11H2,1H3,(H,29,30)
InChIKeySWIBFWUNUBLKNW-UHFFFAOYSA-N
XLogP8.01
TPSA46.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.83
LogP ≤ 58.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 10144038) is 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is CCCN(Cc1ccc2c(c1)OCO2)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is SWIBFWUNUBLKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3F3N3O2S/c1-2-5-31(9-12-3-4-16-17(6-12)33-11-32-16)10-18-20(22(26,27)28)30-21(34-18)29-19-14(24)7-13(23)8-15(19)25/h3-4,6-8H,2,5,9-11H2,1H3,(H,29,30).
What are the key properties of 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 552.83 g/mol, XLogP of 8.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1,3-benzodioxol-5-ylmethyl(propyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10144038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).