5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

C25H23F3N4O2S — CID 66780016

IUPAC5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cn2c(Cc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O2S/c1-16-18(8-5-9-19(16)25(26,27)28)15-32-20(14-17-6-3-2-4-7-17)29-23(33)21-22(32)30-24(35-21)31-10-12-34-13-11-31/h2-9H,10-15H2,1H3
InChIKeyCBZBHZDGJXCOPH-UHFFFAOYSA-N
MW500.55 g/mol
LogP4.66
Rot. Bonds5

About 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one

5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (PubChem CID 66780016) has the molecular formula C25H23F3N4O2S and a molecular weight of 500.55 g/mol. Its IUPAC name is 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
PubChem CID66780016
Molecular FormulaC25H23F3N4O2S
Molecular Weight500.55 g/mol
Exact Mass500.15
IUPAC Name5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
SMILESCc1c(Cn2c(Cc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F
InChIInChI=1S/C25H23F3N4O2S/c1-16-18(8-5-9-19(16)25(26,27)28)15-32-20(14-17-6-3-2-4-7-17)29-23(33)21-22(32)30-24(35-21)31-10-12-34-13-11-31/h2-9H,10-15H2,1H3
InChIKeyCBZBHZDGJXCOPH-UHFFFAOYSA-N
XLogP4.66
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

Thiazolo[4,5-d]pyrimidin-7(4H)-one, 5-methyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-(4-morpholinyl)-
CID 49778924
4-[(3-chloro-2-methylphenyl)methyl]-5-methyl-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66779813
5-cyclopropyl-4-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66779815
4-[(3-chloro-2-methylphenyl)methyl]-5-(methyloxy)-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66779989
5-amino-4-[(3-chloro-2-methylphenyl)methyl]-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66780007
5-Ethyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66780100
4-[(3-chloro-2-methylphenyl)methyl]-5-(methylthio)-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66780292
4-[(3-chloro-2-methylphenyl)methyl]-5-(hydroxymethyl)-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66780337
5-(hydroxymethyl)-4-{[2-methyl-3-(trifluoromethyl)phenyl]methyl}-2-(4-morpholinyl)[1,3]thiazolo[4,5-d]pyrimidin-7(4H)-one
CID 66780515
4-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66779905
4-[[2-Methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-5-phenyl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66780001
4-Benzyl-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one
CID 66780027

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one (CID 66780016) is 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is Cc1c(Cn2c(Cc3ccccc3)nc(=O)c3sc(N4CCOCC4)nc32)cccc1C(F)(F)F.
What is the InChIKey of 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
The InChIKey is CBZBHZDGJXCOPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N4O2S/c1-16-18(8-5-9-19(16)25(26,27)28)15-32-20(14-17-6-3-2-4-7-17)29-23(33)21-22(32)30-24(35-21)31-10-12-34-13-11-31/h2-9H,10-15H2,1H3.
What are the key properties of 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one?
5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one has a molecular weight of 500.55 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-morpholin-4-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 66780016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).