N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine

C21H14ClF3N4O2S — CID 25120275

IUPACN-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine
SMILESCOc1ncc(-c2csc(Nc3ccc(Oc4ccc(Cl)cc4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C21H14ClF3N4O2S/c1-30-19-26-9-12(10-27-19)17-11-32-20(29-17)28-14-4-7-18(16(8-14)21(23,24)25)31-15-5-2-13(22)3-6-15/h2-11H,1H3,(H,28,29)
InChIKeyZSUUMFKXYRKDOI-UHFFFAOYSA-N
MW478.88 g/mol
LogP6.82
Rot. Bonds6

About N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine

N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine (PubChem CID 25120275) has the molecular formula C21H14ClF3N4O2S and a molecular weight of 478.88 g/mol. Its IUPAC name is N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine
PubChem CID25120275
Molecular FormulaC21H14ClF3N4O2S
Molecular Weight478.88 g/mol
Exact Mass478.05
IUPAC NameN-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine
SMILESCOc1ncc(-c2csc(Nc3ccc(Oc4ccc(Cl)cc4)c(C(F)(F)F)c3)n2)cn1
InChIInChI=1S/C21H14ClF3N4O2S/c1-30-19-26-9-12(10-27-19)17-11-32-20(29-17)28-14-4-7-18(16(8-14)21(23,24)25)31-15-5-2-13(22)3-6-15/h2-11H,1H3,(H,28,29)
InChIKeyZSUUMFKXYRKDOI-UHFFFAOYSA-N
XLogP6.82
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.88
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine?
The IUPAC name of N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine (CID 25120275) is N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine is COc1ncc(-c2csc(Nc3ccc(Oc4ccc(Cl)cc4)c(C(F)(F)F)c3)n2)cn1.
What is the InChIKey of N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine?
The InChIKey is ZSUUMFKXYRKDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N4O2S/c1-30-19-26-9-12(10-27-19)17-11-32-20(29-17)28-14-4-7-18(16(8-14)21(23,24)25)31-15-5-2-13(22)3-6-15/h2-11H,1H3,(H,28,29).
What are the key properties of N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine?
N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine has a molecular weight of 478.88 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenoxy)-3-(trifluoromethyl)phenyl]-4-(2-methoxypyrimidin-5-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 25120275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).