2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

C21H21F3N4S2 — CID 15604008

IUPAC2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCSc1nccc(-c2sc(N3CCC(C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H21F3N4S2/c1-13-7-10-28(11-8-13)20-27-17(14-4-3-5-15(12-14)21(22,23)24)18(30-20)16-6-9-25-19(26-16)29-2/h3-6,9,12-13H,7-8,10-11H2,1-2H3
InChIKeyLZZMUFPCFMAKHC-UHFFFAOYSA-N
MW450.56 g/mol
LogP6.24
Rot. Bonds4

About 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole

2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (PubChem CID 15604008) has the molecular formula C21H21F3N4S2 and a molecular weight of 450.56 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
PubChem CID15604008
Molecular FormulaC21H21F3N4S2
Molecular Weight450.56 g/mol
Exact Mass450.12
IUPAC Name2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole
SMILESCSc1nccc(-c2sc(N3CCC(C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C21H21F3N4S2/c1-13-7-10-28(11-8-13)20-27-17(14-4-3-5-15(12-14)21(22,23)24)18(30-20)16-6-9-25-19(26-16)29-2/h3-6,9,12-13H,7-8,10-11H2,1-2H3
InChIKeyLZZMUFPCFMAKHC-UHFFFAOYSA-N
XLogP6.24
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole (CID 15604008) is 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is CSc1nccc(-c2sc(N3CCC(C)CC3)nc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
The InChIKey is LZZMUFPCFMAKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N4S2/c1-13-7-10-28(11-8-13)20-27-17(14-4-3-5-15(12-14)21(22,23)24)18(30-20)16-6-9-25-19(26-16)29-2/h3-6,9,12-13H,7-8,10-11H2,1-2H3.
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole?
2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole has a molecular weight of 450.56 g/mol, XLogP of 6.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-(2-methylsulfanylpyrimidin-4-yl)-4-[3-(trifluoromethyl)phenyl]-1,3-thiazole is sourced from PubChem (CID 15604008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).