5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine

C18H17F3N4OS — CID 56664975

IUPAC5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCc1ncc2sc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2n1
InChIInChI=1S/C18H17F3N4OS/c1-11-22-10-15-16(23-11)24-17(27-15)25-8-6-12(7-9-25)26-14-5-3-2-4-13(14)18(19,20)21/h2-5,10,12H,6-9H2,1H3
InChIKeyXGPFKIMMYZLFJE-UHFFFAOYSA-N
MW394.42 g/mol
LogP4.46
Rot. Bonds3

About 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine

5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine (PubChem CID 56664975) has the molecular formula C18H17F3N4OS and a molecular weight of 394.42 g/mol. Its IUPAC name is 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
PubChem CID56664975
Molecular FormulaC18H17F3N4OS
Molecular Weight394.42 g/mol
Exact Mass394.11
IUPAC Name5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine
SMILESCc1ncc2sc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2n1
InChIInChI=1S/C18H17F3N4OS/c1-11-22-10-15-16(23-11)24-17(27-15)25-8-6-12(7-9-25)26-14-5-3-2-4-13(14)18(19,20)21/h2-5,10,12H,6-9H2,1H3
InChIKeyXGPFKIMMYZLFJE-UHFFFAOYSA-N
XLogP4.46
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The IUPAC name of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine (CID 56664975) is 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine is Cc1ncc2sc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)nc2n1.
What is the InChIKey of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
The InChIKey is XGPFKIMMYZLFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4OS/c1-11-22-10-15-16(23-11)24-17(27-15)25-8-6-12(7-9-25)26-14-5-3-2-4-13(14)18(19,20)21/h2-5,10,12H,6-9H2,1H3.
What are the key properties of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine?
5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine has a molecular weight of 394.42 g/mol, XLogP of 4.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-[1,3]thiazolo[4,5-d]pyrimidine is sourced from PubChem (CID 56664975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).