3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine

C20H30F2N2OS2 — CID 169139015

About 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine

3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine (PubChem CID 169139015) has the molecular formula C20H30F2N2OS2 and a molecular weight of 416.60 g/mol. Its IUPAC name is 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine.

Molecular Properties

• Compound Name: 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine
• PubChem CID: 169139015
• Molecular Formula: C20H30F2N2OS2
• Molecular Weight: 416.60 g/mol
• Exact Mass: 416.18
• IUPAC Name: 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine
• SMILES: CCSNC1CC(CN2CCC3(CC2)OCCc2cc(CC(F)F)sc23)C1
• InChI: InChI=1S/C20H30F2N2OS2/c1-2-26-23-16-9-14(10-16)13-24-6-4-20(5-7-24)19-15(3-8-25-20)11-17(27-19)12-18(21)22/h11,14,16,18,23H,2-10,12-13H2,1H3
• InChIKey: RQRRUJGXXXRJPE-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 24.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.60
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine?

The IUPAC name of 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine (CID 169139015) is 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine.

What is the SMILES notation for 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine?

The canonical SMILES for 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine is CCSNC1CC(CN2CCC3(CC2)OCCc2cc(CC(F)F)sc23)C1.

What is the InChIKey of 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine?

The InChIKey is RQRRUJGXXXRJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30F2N2OS2/c1-2-26-23-16-9-14(10-16)13-24-6-4-20(5-7-24)19-15(3-8-25-20)11-17(27-19)12-18(21)22/h11,14,16,18,23H,2-10,12-13H2,1H3.

What are the key properties of 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine?

3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine has a molecular weight of 416.60 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-(2,2-difluoroethyl)spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]-1'-yl]methyl]-N-ethylsulfanylcyclobutan-1-amine is sourced from PubChem (CID 169139015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).