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

C16H26N4O4S — CID 72851293

IUPAC1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O
InChIInChI=1S/C16H26N4O4S/c1-3-10-24-11-14(21)19-8-5-16(6-9-19)15-13(17-12-18-15)4-7-20(16)25(2,22)23/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyXNFQKQWHGSZRGB-UHFFFAOYSA-N
MW370.48 g/mol
LogP0.47
Rot. Bonds5

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

1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone (PubChem CID 72851293) has the molecular formula C16H26N4O4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone.

Molecular Properties

Compound Name1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone
PubChem CID72851293
Molecular FormulaC16H26N4O4S
Molecular Weight370.48 g/mol
Exact Mass370.17
IUPAC Name1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone
SMILESCCCOCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O
InChIInChI=1S/C16H26N4O4S/c1-3-10-24-11-14(21)19-8-5-16(6-9-19)15-13(17-12-18-15)4-7-20(16)25(2,22)23/h12H,3-11H2,1-2H3,(H,17,18)
InChIKeyXNFQKQWHGSZRGB-UHFFFAOYSA-N
XLogP0.47
TPSA95.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.48
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone?
The IUPAC name of 1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone (CID 72851293) is 1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone.
What is the SMILES notation for 1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone?
The canonical SMILES for 1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone is CCCOCC(=O)N1CCC2(CC1)c1nc[nH]c1CCN2S(C)(=O)=O.
What is the InChIKey of 1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone?
The InChIKey is XNFQKQWHGSZRGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O4S/c1-3-10-24-11-14(21)19-8-5-16(6-9-19)15-13(17-12-18-15)4-7-20(16)25(2,22)23/h12H,3-11H2,1-2H3,(H,17,18).
What are the key properties of 1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone?
1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone has a molecular weight of 370.48 g/mol, XLogP of 0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)-2-propoxyethanone is sourced from PubChem (CID 72851293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).