1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one

C20H30N4O2S — CID 72933295

IUPAC1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1
InChIInChI=1S/C20H30N4O2S/c1-2-27-13-7-17(25)23-11-8-20(9-12-23)18-16(21-14-22-18)6-10-24(20)19(26)15-4-3-5-15/h14-15H,2-13H2,1H3,(H,21,22)
InChIKeyKGXHVKBDJAWYSV-UHFFFAOYSA-N
MW390.55 g/mol
LogP2.56
Rot. Bonds5

About 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one

1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one (PubChem CID 72933295) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one
PubChem CID72933295
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one
SMILESCCSCCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1
InChIInChI=1S/C20H30N4O2S/c1-2-27-13-7-17(25)23-11-8-20(9-12-23)18-16(21-14-22-18)6-10-24(20)19(26)15-4-3-5-15/h14-15H,2-13H2,1H3,(H,21,22)
InChIKeyKGXHVKBDJAWYSV-UHFFFAOYSA-N
XLogP2.56
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one?
The IUPAC name of 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one (CID 72933295) is 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one.
What is the SMILES notation for 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one?
The canonical SMILES for 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one is CCSCCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2C(=O)C1CCC1.
What is the InChIKey of 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one?
The InChIKey is KGXHVKBDJAWYSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-2-27-13-7-17(25)23-11-8-20(9-12-23)18-16(21-14-22-18)6-10-24(20)19(26)15-4-3-5-15/h14-15H,2-13H2,1H3,(H,21,22).
What are the key properties of 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one?
1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one has a molecular weight of 390.55 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(cyclobutanecarbonyl)spiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl]-3-ethylsulfanylpropan-1-one is sourced from PubChem (CID 72933295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).