5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide

C20H25F3N4O2S — CID 146453136

IUPAC5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)C(C)(C)C)CC3)nc12
InChIInChI=1S/C20H25F3N4O2S/c1-19(2,3)14(28)10-26-5-7-27(8-6-26)15-9-13(20(21,22)23)17-16(25-15)12(11-30-17)18(29)24-4/h9,11H,5-8,10H2,1-4H3,(H,24,29)
InChIKeyQJXWTTOMOYQSIM-UHFFFAOYSA-N
MW442.51 g/mol
LogP3.41
Rot. Bonds4

About 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide

5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide (PubChem CID 146453136) has the molecular formula C20H25F3N4O2S and a molecular weight of 442.51 g/mol. Its IUPAC name is 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
PubChem CID146453136
Molecular FormulaC20H25F3N4O2S
Molecular Weight442.51 g/mol
Exact Mass442.17
IUPAC Name5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide
SMILESCNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)C(C)(C)C)CC3)nc12
InChIInChI=1S/C20H25F3N4O2S/c1-19(2,3)14(28)10-26-5-7-27(8-6-26)15-9-13(20(21,22)23)17-16(25-15)12(11-30-17)18(29)24-4/h9,11H,5-8,10H2,1-4H3,(H,24,29)
InChIKeyQJXWTTOMOYQSIM-UHFFFAOYSA-N
XLogP3.41
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide?
The IUPAC name of 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide (CID 146453136) is 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide.
What is the SMILES notation for 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide?
The canonical SMILES for 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide is CNC(=O)c1csc2c(C(F)(F)F)cc(N3CCN(CC(=O)C(C)(C)C)CC3)nc12.
What is the InChIKey of 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide?
The InChIKey is QJXWTTOMOYQSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N4O2S/c1-19(2,3)14(28)10-26-5-7-27(8-6-26)15-9-13(20(21,22)23)17-16(25-15)12(11-30-17)18(29)24-4/h9,11H,5-8,10H2,1-4H3,(H,24,29).
What are the key properties of 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide?
5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide has a molecular weight of 442.51 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3,3-dimethyl-2-oxobutyl)piperazin-1-yl]-N-methyl-7-(trifluoromethyl)thieno[3,2-b]pyridine-3-carboxamide is sourced from PubChem (CID 146453136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).