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

C16H13F6N5O2S — CID 122438522

IUPACN-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3C)cc(=O)n12
InChIInChI=1S/C16H13F6N5O2S/c1-3-23-13(29)11-12(16(20,21)22)30-14-24-8(5-10(28)27(11)14)6-26-7(2)4-9(25-26)15(17,18)19/h4-5H,3,6H2,1-2H3,(H,23,29)
InChIKeyDKPIHEMOMMTIDR-UHFFFAOYSA-N
MW453.37 g/mol
LogP3.10
Rot. Bonds4

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

N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 122438522) has the molecular formula C16H13F6N5O2S and a molecular weight of 453.37 g/mol. Its IUPAC name is N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID122438522
Molecular FormulaC16H13F6N5O2S
Molecular Weight453.37 g/mol
Exact Mass453.07
IUPAC NameN-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3C)cc(=O)n12
InChIInChI=1S/C16H13F6N5O2S/c1-3-23-13(29)11-12(16(20,21)22)30-14-24-8(5-10(28)27(11)14)6-26-7(2)4-9(25-26)15(17,18)19/h4-5H,3,6H2,1-2H3,(H,23,29)
InChIKeyDKPIHEMOMMTIDR-UHFFFAOYSA-N
XLogP3.10
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 122438522) is N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCNC(=O)c1c(C(F)(F)F)sc2nc(Cn3nc(C(F)(F)F)cc3C)cc(=O)n12.
What is the InChIKey of N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is DKPIHEMOMMTIDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6N5O2S/c1-3-23-13(29)11-12(16(20,21)22)30-14-24-8(5-10(28)27(11)14)6-26-7(2)4-9(25-26)15(17,18)19/h4-5H,3,6H2,1-2H3,(H,23,29).
What are the key properties of N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 453.37 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-7-[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-5-oxo-2-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 122438522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).