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

C19H17F4N3O2S — CID 118009528

IUPACN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCN(C)C(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C19H17F4N3O2S/c1-4-25(3)17(28)16-10(2)29-18-24-12(9-14(27)26(16)18)8-11-6-5-7-13(15(11)20)19(21,22)23/h5-7,9H,4,8H2,1-3H3
InChIKeyXGDHAEYDXJUNMY-UHFFFAOYSA-N
MW427.42 g/mol
LogP3.91
Rot. Bonds4

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

N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 118009528) has the molecular formula C19H17F4N3O2S and a molecular weight of 427.42 g/mol. Its IUPAC name is N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID118009528
Molecular FormulaC19H17F4N3O2S
Molecular Weight427.42 g/mol
Exact Mass427.10
IUPAC NameN-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCN(C)C(=O)c1c(C)sc2nc(Cc3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C19H17F4N3O2S/c1-4-25(3)17(28)16-10(2)29-18-24-12(9-14(27)26(16)18)8-11-6-5-7-13(15(11)20)19(21,22)23/h5-7,9H,4,8H2,1-3H3
InChIKeyXGDHAEYDXJUNMY-UHFFFAOYSA-N
XLogP3.91
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.91
H-Bond Donors ≤ 50
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]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 118009528) is N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-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]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCN(C)C(=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]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is XGDHAEYDXJUNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2S/c1-4-25(3)17(28)16-10(2)29-18-24-12(9-14(27)26(16)18)8-11-6-5-7-13(15(11)20)19(21,22)23/h5-7,9H,4,8H2,1-3H3.
What are the key properties of N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
N-ethyl-7-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 427.42 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 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]-N,2-dimethyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118009528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).