1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine

C21H27FN2O2S — CID 141018621

IUPAC1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine
SMILESCSC1C=CC=CN1CC1CCN(CC2COc3ccc(F)cc3O2)CC1
InChIInChI=1S/C21H27FN2O2S/c1-27-21-4-2-3-9-24(21)13-16-7-10-23(11-8-16)14-18-15-25-19-6-5-17(22)12-20(19)26-18/h2-6,9,12,16,18,21H,7-8,10-11,13-15H2,1H3
InChIKeyJVHVRCGENIIXOO-UHFFFAOYSA-N
MW390.52 g/mol
LogP3.75
Rot. Bonds5

About 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine

1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine (PubChem CID 141018621) has the molecular formula C21H27FN2O2S and a molecular weight of 390.52 g/mol. Its IUPAC name is 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine.

Molecular Properties

Compound Name1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine
PubChem CID141018621
Molecular FormulaC21H27FN2O2S
Molecular Weight390.52 g/mol
Exact Mass390.18
IUPAC Name1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine
SMILESCSC1C=CC=CN1CC1CCN(CC2COc3ccc(F)cc3O2)CC1
InChIInChI=1S/C21H27FN2O2S/c1-27-21-4-2-3-9-24(21)13-16-7-10-23(11-8-16)14-18-15-25-19-6-5-17(22)12-20(19)26-18/h2-6,9,12,16,18,21H,7-8,10-11,13-15H2,1H3
InChIKeyJVHVRCGENIIXOO-UHFFFAOYSA-N
XLogP3.75
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine?
The IUPAC name of 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine (CID 141018621) is 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine.
What is the SMILES notation for 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine?
The canonical SMILES for 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine is CSC1C=CC=CN1CC1CCN(CC2COc3ccc(F)cc3O2)CC1.
What is the InChIKey of 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine?
The InChIKey is JVHVRCGENIIXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2O2S/c1-27-21-4-2-3-9-24(21)13-16-7-10-23(11-8-16)14-18-15-25-19-6-5-17(22)12-20(19)26-18/h2-6,9,12,16,18,21H,7-8,10-11,13-15H2,1H3.
What are the key properties of 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine?
1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine has a molecular weight of 390.52 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[(6-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl)methyl]piperidin-4-yl]methyl]-2-methylsulfanyl-2H-pyridine is sourced from PubChem (CID 141018621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).