1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone

C15H19F3N4O2S — CID 72858475

IUPAC1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone
SMILESCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CSC(F)(F)F)CC2
InChIInChI=1S/C15H19F3N4O2S/c1-10(23)22-5-2-11-13(20-9-19-11)14(22)3-6-21(7-4-14)12(24)8-25-15(16,17)18/h9H,2-8H2,1H3,(H,19,20)
InChIKeyKAVGWXGGTVSMDO-UHFFFAOYSA-N
MW376.40 g/mol
LogP1.88
Rot. Bonds2

About 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone

1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone (PubChem CID 72858475) has the molecular formula C15H19F3N4O2S and a molecular weight of 376.40 g/mol. Its IUPAC name is 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone.

Molecular Properties

Compound Name1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone
PubChem CID72858475
Molecular FormulaC15H19F3N4O2S
Molecular Weight376.40 g/mol
Exact Mass376.12
IUPAC Name1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone
SMILESCC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CSC(F)(F)F)CC2
InChIInChI=1S/C15H19F3N4O2S/c1-10(23)22-5-2-11-13(20-9-19-11)14(22)3-6-21(7-4-14)12(24)8-25-15(16,17)18/h9H,2-8H2,1H3,(H,19,20)
InChIKeyKAVGWXGGTVSMDO-UHFFFAOYSA-N
XLogP1.88
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone?
The IUPAC name of 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone (CID 72858475) is 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone.
What is the SMILES notation for 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone?
The canonical SMILES for 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone is CC(=O)N1CCc2[nH]cnc2C12CCN(C(=O)CSC(F)(F)F)CC2.
What is the InChIKey of 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone?
The InChIKey is KAVGWXGGTVSMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3N4O2S/c1-10(23)22-5-2-11-13(20-9-19-11)14(22)3-6-21(7-4-14)12(24)8-25-15(16,17)18/h9H,2-8H2,1H3,(H,19,20).
What are the key properties of 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone?
1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone has a molecular weight of 376.40 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-acetylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-(trifluoromethylsulfanyl)ethanone is sourced from PubChem (CID 72858475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).