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

C18H17F3N4O3S — CID 135771805

IUPAC5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(CO)nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)11-3-1-2-4-12(11)28-10-5-7-25(8-6-10)17-24-15-14(29-17)16(27)23-13(9-26)22-15/h1-4,10,26H,5-9H2,(H,22,23,27)
InChIKeyHFQAKFBCTZKMKE-UHFFFAOYSA-N
MW426.42 g/mol
LogP2.94
Rot. Bonds4

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

5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 135771805) has the molecular formula C18H17F3N4O3S and a molecular weight of 426.42 g/mol. Its IUPAC name is 5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID135771805
Molecular FormulaC18H17F3N4O3S
Molecular Weight426.42 g/mol
Exact Mass426.10
IUPAC Name5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(CO)nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12
InChIInChI=1S/C18H17F3N4O3S/c19-18(20,21)11-3-1-2-4-12(11)28-10-5-7-25(8-6-10)17-24-15-14(29-17)16(27)23-13(9-26)22-15/h1-4,10,26H,5-9H2,(H,22,23,27)
InChIKeyHFQAKFBCTZKMKE-UHFFFAOYSA-N
XLogP2.94
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-5H-[1,3]thiazolo[5,4-c]pyridin-4-one
CID 24881032
2-(4-(2-(Trifluoromethyl)phenoxy)piperidin-1-yl)thiazole-5-carboxamide
CID 46880667
2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 135410872
Methyl-2-{4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl}[1,3]thiazolo[4,5-d]pyrimidin-7(6H)-one
CID 135771804
N-hydroxy-N-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 57659028
N-methoxy-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 57659037
N-methyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 57659055
N-hydroxy-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 57659061
N,N-dimethyl-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-1,3-thiazole-5-carboxamide
CID 57659066
4-Amino-2-{4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl}-1,3-thiazole-5-carboxamide
CID 57971167
4-[(2,4-Difluoro-3-methoxyphenyl)methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66780076
4-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-2-(4-morpholinyl)-5-[(phenyloxy)methyl][1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66780191

Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 135771805) is 5-(hydroxymethyl)-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-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(CO)nc2nc(N3CCC(Oc4ccccc4C(F)(F)F)CC3)sc12.
What is the InChIKey of 5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is HFQAKFBCTZKMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O3S/c19-18(20,21)11-3-1-2-4-12(11)28-10-5-7-25(8-6-10)17-24-15-14(29-17)16(27)23-13(9-26)22-15/h1-4,10,26H,5-9H2,(H,22,23,27).
What are the key properties of 5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 426.42 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-2-[4-[2-(trifluoromethyl)phenoxy]piperidin-1-yl]-6H-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 135771805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).