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

C18H13F3N4OS2 — CID 167950484

IUPAC3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2snc(C)c2c1=O
InChIInChI=1S/C18H13F3N4OS2/c1-9-13(7-25-8-22-16-14(17(25)26)10(2)24-28-16)27-15(23-9)11-3-5-12(6-4-11)18(19,20)21/h3-6,8H,7H2,1-2H3
InChIKeyCMACMSCSEDIBRU-UHFFFAOYSA-N
MW422.46 g/mol
LogP4.66
Rot. Bonds3

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

3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one (PubChem CID 167950484) has the molecular formula C18H13F3N4OS2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
PubChem CID167950484
Molecular FormulaC18H13F3N4OS2
Molecular Weight422.46 g/mol
Exact Mass422.05
IUPAC Name3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2snc(C)c2c1=O
InChIInChI=1S/C18H13F3N4OS2/c1-9-13(7-25-8-22-16-14(17(25)26)10(2)24-28-16)27-15(23-9)11-3-5-12(6-4-11)18(19,20)21/h3-6,8H,7H2,1-2H3
InChIKeyCMACMSCSEDIBRU-UHFFFAOYSA-N
XLogP4.66
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-methyl-5-[(2-methylpyrimidin-4-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 166298138
3-methyl-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 139013406
3-methyl-5-[[6-(2,2,2-trifluoroethoxy)pyridazin-3-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 166241492
5-(chloromethyl)-4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole
CID 2783006
3-methyl-5-[(4-propan-2-ylphenyl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 166235559
5-(2-hydroxyethyl)-3-methyl-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 130481752
3-methyl-5-[(1-propan-2-ylpyrazol-3-yl)methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one
CID 136542696
4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carbaldehyde;[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methanol
CID 157056906
1-[1-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-1,2,4-triazol-3-yl]cyclobutan-1-ol
CID 166266400
ethyl 5-methyl-4-oxo-3-[[4-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-6-carboxylate
CID 4281945
8-fluoro-3-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methyl]quinazolin-4-one
CID 167903723
3-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]propan-1-ol
CID 23614487

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one (CID 167950484) is 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1Cn1cnc2snc(C)c2c1=O.
What is the InChIKey of 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
The InChIKey is CMACMSCSEDIBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4OS2/c1-9-13(7-25-8-22-16-14(17(25)26)10(2)24-28-16)27-15(23-9)11-3-5-12(6-4-11)18(19,20)21/h3-6,8H,7H2,1-2H3.
What are the key properties of 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one?
3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one has a molecular weight of 422.46 g/mol, XLogP of 4.66, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methyl]-[1,2]thiazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 167950484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).