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

C19H17F4N3O2S — CID 122438369

IUPACN-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C)sc2nc(C(C)c3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C19H17F4N3O2S/c1-4-24-17(28)16-10(3)29-18-25-13(8-14(27)26(16)18)9(2)11-6-5-7-12(15(11)20)19(21,22)23/h5-9H,4H2,1-3H3,(H,24,28)
InChIKeyXVXXBLCNXUKTRD-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.12
Rot. Bonds4

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

N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 122438369) has the molecular formula C19H17F4N3O2S and a molecular weight of 427.42 g/mol. Its IUPAC name is N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID122438369
Molecular FormulaC19H17F4N3O2S
Molecular Weight427.42 g/mol
Exact Mass427.10
IUPAC NameN-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C)sc2nc(C(C)c3cccc(C(F)(F)F)c3F)cc(=O)n12
InChIInChI=1S/C19H17F4N3O2S/c1-4-24-17(28)16-10(3)29-18-25-13(8-14(27)26(16)18)9(2)11-6-5-7-12(15(11)20)19(21,22)23/h5-9H,4H2,1-3H3,(H,24,28)
InChIKeyXVXXBLCNXUKTRD-UHFFFAOYSA-N
XLogP4.12
TPSA63.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 118009479
CID 118009479
CID 4880188
CID 4880188
CID 118017732
CID 118017732
CID 118017915
CID 118017915
CID 118017736
CID 118017736
CID 118017917
CID 118017917
CID 118796846
CID 118796846
CID 16933453
CID 16933453
CID 6513579
CID 6513579
CID 118009232
CID 118009232
CID 118009235
CID 118009235
CID 118009360
CID 118009360

Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 122438369) is N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCNC(=O)c1c(C)sc2nc(C(C)c3cccc(C(F)(F)F)c3F)cc(=O)n12.
What is the InChIKey of N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is XVXXBLCNXUKTRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O2S/c1-4-24-17(28)16-10(3)29-18-25-13(8-14(27)26(16)18)9(2)11-6-5-7-12(15(11)20)19(21,22)23/h5-9H,4H2,1-3H3,(H,24,28).
What are the key properties of N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 427.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-[1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122438369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).