6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C17H20F3N3O2S2 — CID 126469662

IUPAC6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCSc1nc2scc(C(F)(F)F)n2c(=O)c1C(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C17H20F3N3O2S2/c1-4-26-13-12(14(24)22-6-9(2)5-10(3)7-22)15(25)23-11(17(18,19)20)8-27-16(23)21-13/h8-10H,4-7H2,1-3H3
InChIKeyMWZOUAQEJQLUOW-UHFFFAOYSA-N
MW419.49 g/mol
LogP4.00
Rot. Bonds3

About 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 126469662) has the molecular formula C17H20F3N3O2S2 and a molecular weight of 419.49 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID126469662
Molecular FormulaC17H20F3N3O2S2
Molecular Weight419.49 g/mol
Exact Mass419.09
IUPAC Name6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCCSc1nc2scc(C(F)(F)F)n2c(=O)c1C(=O)N1CC(C)CC(C)C1
InChIInChI=1S/C17H20F3N3O2S2/c1-4-26-13-12(14(24)22-6-9(2)5-10(3)7-22)15(25)23-11(17(18,19)20)8-27-16(23)21-13/h8-10H,4-7H2,1-3H3
InChIKeyMWZOUAQEJQLUOW-UHFFFAOYSA-N
XLogP4.00
TPSA54.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 126469662) is 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is CCSc1nc2scc(C(F)(F)F)n2c(=O)c1C(=O)N1CC(C)CC(C)C1.
What is the InChIKey of 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is MWZOUAQEJQLUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N3O2S2/c1-4-26-13-12(14(24)22-6-9(2)5-10(3)7-22)15(25)23-11(17(18,19)20)8-27-16(23)21-13/h8-10H,4-7H2,1-3H3.
What are the key properties of 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 419.49 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpiperidine-1-carbonyl)-7-ethylsulfanyl-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 126469662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).