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

C20H19FN4O2S — CID 118009232

IUPAC7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3CCF)cc(=O)n12
InChIInChI=1S/C20H19FN4O2S/c1-3-23-19(27)18-12(2)28-20-24-16(10-17(26)25(18)20)9-15-8-13(11-22)4-5-14(15)6-7-21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,23,27)
InChIKeyYICMBEBGNWYZTM-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.79
Rot. Bonds6

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

7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (PubChem CID 118009232) has the molecular formula C20H19FN4O2S and a molecular weight of 398.46 g/mol. Its IUPAC name is 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound Name7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
PubChem CID118009232
Molecular FormulaC20H19FN4O2S
Molecular Weight398.46 g/mol
Exact Mass398.12
IUPAC Name7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide
SMILESCCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3CCF)cc(=O)n12
InChIInChI=1S/C20H19FN4O2S/c1-3-23-19(27)18-12(2)28-20-24-16(10-17(26)25(18)20)9-15-8-13(11-22)4-5-14(15)6-7-21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,23,27)
InChIKeyYICMBEBGNWYZTM-UHFFFAOYSA-N
XLogP2.79
TPSA87.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The IUPAC name of 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide (CID 118009232) is 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide.
What is the SMILES notation for 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The canonical SMILES for 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is CCNC(=O)c1c(C)sc2nc(Cc3cc(C#N)ccc3CCF)cc(=O)n12.
What is the InChIKey of 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
The InChIKey is YICMBEBGNWYZTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O2S/c1-3-23-19(27)18-12(2)28-20-24-16(10-17(26)25(18)20)9-15-8-13(11-22)4-5-14(15)6-7-21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,23,27).
What are the key properties of 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide?
7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide has a molecular weight of 398.46 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-cyano-2-(2-fluoroethyl)phenyl]methyl]-N-ethyl-2-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 118009232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).