2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone

C19H28N4O3S — CID 72883876

IUPAC2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone
SMILESCCCN1CCc2[nH]cnc2C12CCN(C(=O)CC1C=CS(=O)(=O)C1)CC2
InChIInChI=1S/C19H28N4O3S/c1-2-7-23-8-3-16-18(21-14-20-16)19(23)5-9-22(10-6-19)17(24)12-15-4-11-27(25,26)13-15/h4,11,14-15H,2-3,5-10,12-13H2,1H3,(H,20,21)
InChIKeyIBRPSWLIUBESHH-UHFFFAOYSA-N
MW392.53 g/mol
LogP1.44
Rot. Bonds4

About 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone

2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone (PubChem CID 72883876) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone.

Molecular Properties

Compound Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone
PubChem CID72883876
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone
SMILESCCCN1CCc2[nH]cnc2C12CCN(C(=O)CC1C=CS(=O)(=O)C1)CC2
InChIInChI=1S/C19H28N4O3S/c1-2-7-23-8-3-16-18(21-14-20-16)19(23)5-9-22(10-6-19)17(24)12-15-4-11-27(25,26)13-15/h4,11,14-15H,2-3,5-10,12-13H2,1H3,(H,20,21)
InChIKeyIBRPSWLIUBESHH-UHFFFAOYSA-N
XLogP1.44
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone?
The IUPAC name of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone (CID 72883876) is 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone.
What is the SMILES notation for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone?
The canonical SMILES for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone is CCCN1CCc2[nH]cnc2C12CCN(C(=O)CC1C=CS(=O)(=O)C1)CC2.
What is the InChIKey of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone?
The InChIKey is IBRPSWLIUBESHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-2-7-23-8-3-16-18(21-14-20-16)19(23)5-9-22(10-6-19)17(24)12-15-4-11-27(25,26)13-15/h4,11,14-15H,2-3,5-10,12-13H2,1H3,(H,20,21).
What are the key properties of 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone?
2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone has a molecular weight of 392.53 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-2,3-dihydrothiophen-3-yl)-1-(5-propylspiro[6,7-dihydro-1H-imidazo[4,5-c]pyridine-4,4'-piperidine]-1'-yl)ethanone is sourced from PubChem (CID 72883876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).