N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

C18H15F4N3O2S — CID 118009479

IUPACN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27)
InChIKeyZBZNBRLJRWPWRY-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.56
Rot. Bonds4

About N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide

N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 118009479) has the molecular formula C18H15F4N3O2S and a molecular weight of 413.40 g/mol. Its IUPAC name is N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID118009479
Molecular FormulaC18H15F4N3O2S
Molecular Weight413.40 g/mol
Exact Mass413.08
IUPAC NameN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27)
InChIKeyZBZNBRLJRWPWRY-UHFFFAOYSA-N
XLogP3.56
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 118009479) is N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCNC(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12.
What is the InChIKey of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is ZBZNBRLJRWPWRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F4N3O2S/c1-3-23-16(27)15-9(2)28-17-24-11(8-13(26)25(15)17)7-10-5-4-6-12(14(10)19)18(20,21)22/h4-6,8H,3,7H2,1-2H3,(H,23,27).
What are the key properties of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 413.40 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118009479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).