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

C20H18Cl3F3N4S — CID 10207702

IUPAC5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCN(Cc1ccncc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C20H18Cl3F3N4S/c1-2-7-30(10-12-3-5-27-6-4-12)11-16-18(20(24,25)26)29-19(31-16)28-17-14(22)8-13(21)9-15(17)23/h3-6,8-9H,2,7,10-11H2,1H3,(H,28,29)
InChIKeyILDUILAVNAKKJQ-UHFFFAOYSA-N
MW509.81 g/mol
LogP7.67
Rot. Bonds8

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

5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (PubChem CID 10207702) has the molecular formula C20H18Cl3F3N4S and a molecular weight of 509.81 g/mol. Its IUPAC name is 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
PubChem CID10207702
Molecular FormulaC20H18Cl3F3N4S
Molecular Weight509.81 g/mol
Exact Mass508.03
IUPAC Name5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine
SMILESCCCN(Cc1ccncc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F
InChIInChI=1S/C20H18Cl3F3N4S/c1-2-7-30(10-12-3-5-27-6-4-12)11-16-18(20(24,25)26)29-19(31-16)28-17-14(22)8-13(21)9-15(17)23/h3-6,8-9H,2,7,10-11H2,1H3,(H,28,29)
InChIKeyILDUILAVNAKKJQ-UHFFFAOYSA-N
XLogP7.67
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.81
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The IUPAC name of 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine (CID 10207702) is 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The canonical SMILES for 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is CCCN(Cc1ccncc1)Cc1sc(Nc2c(Cl)cc(Cl)cc2Cl)nc1C(F)(F)F.
What is the InChIKey of 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
The InChIKey is ILDUILAVNAKKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl3F3N4S/c1-2-7-30(10-12-3-5-27-6-4-12)11-16-18(20(24,25)26)29-19(31-16)28-17-14(22)8-13(21)9-15(17)23/h3-6,8-9H,2,7,10-11H2,1H3,(H,28,29).
What are the key properties of 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine?
5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine has a molecular weight of 509.81 g/mol, XLogP of 7.67, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[propyl(pyridin-4-ylmethyl)amino]methyl]-N-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 10207702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).