5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C18H17F3N4O2S — CID 135771804

IUPAC5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc2c(=O)[nH]1
InChIInChI=1S/C18H17F3N4O2S/c1-10-22-15-14(16(26)23-10)28-17(24-15)25-8-6-11(7-9-25)27-13-5-3-2-4-12(13)18(19,20)21/h2-5,11H,6-9H2,1H3,(H,22,23,26)
InChIKeyVHAKYDKKFHVGOY-UHFFFAOYSA-N
MW410.42 g/mol
LogP3.75
Rot. Bonds3

About 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135771804) has the molecular formula C18H17F3N4O2S and a molecular weight of 410.42 g/mol. Its IUPAC name is 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135771804
Molecular FormulaC18H17F3N4O2S
Molecular Weight410.42 g/mol
Exact Mass410.10
IUPAC Name5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc2c(=O)[nH]1
InChIInChI=1S/C18H17F3N4O2S/c1-10-22-15-14(16(26)23-10)28-17(24-15)25-8-6-11(7-9-25)27-13-5-3-2-4-12(13)18(19,20)21/h2-5,11H,6-9H2,1H3,(H,22,23,26)
InChIKeyVHAKYDKKFHVGOY-UHFFFAOYSA-N
XLogP3.75
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.42
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[4-[2-(2-methylbutan-2-yl)phenoxy]piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]propanoic acid
CID 136633489
5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6,7a-dihydro-3aH-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 164906021
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazole
CID 91253125
5-[[2-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-7-oxo-6H-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanylmethyl]pyridine-3-carboxylic acid
CID 135876090
5-(1H-pyrazol-4-yl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]pyrimidine
CID 141215372
3-[6-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-3-pyridinyl]-1,3-oxazolidin-2-one
CID 71120857
methyl 6-methyl-2-[3-[2-(trifluoromethyl)phenoxy]azetidin-1-yl]pyrimidine-4-carboxylate
CID 163972344
(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 68978029
2-[3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]acetaldehyde
CID 90911845
[3-[2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidin-1-yl]-1,3-thiazol-5-yl]-1,2,4-oxadiazol-5-yl]methanol
CID 23634374
2-(4-methylpiperazin-1-yl)-5-pyridin-2-yl-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 175874273
6-benzyl-8-methyl-2-[(3S)-3-[2-(trifluoromethyl)phenoxy]pyrrolidine-1-carbonyl]-[1,3]thiazolo[3,2-c]pyrimidine-5,7-dione
CID 90667107

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135771804) is 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc2c(=O)[nH]1.
What is the InChIKey of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is VHAKYDKKFHVGOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O2S/c1-10-22-15-14(16(26)23-10)28-17(24-15)25-8-6-11(7-9-25)27-13-5-3-2-4-12(13)18(19,20)21/h2-5,11H,6-9H2,1H3,(H,22,23,26).
What are the key properties of 5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 410.42 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 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]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135771804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).