1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one

C16H30N2O2S — CID 171800375

IUPAC1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(OCC2CCN(C(C)S)CC2)CC1
InChIInChI=1S/C16H30N2O2S/c1-13(19)11-17-7-5-16(6-8-17)20-12-15-3-9-18(10-4-15)14(2)21/h14-16,21H,3-12H2,1-2H3
InChIKeyXSXMZZBZYVKPMU-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.04
Rot. Bonds6

About 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one

1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one (PubChem CID 171800375) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one
PubChem CID171800375
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(OCC2CCN(C(C)S)CC2)CC1
InChIInChI=1S/C16H30N2O2S/c1-13(19)11-17-7-5-16(6-8-17)20-12-15-3-9-18(10-4-15)14(2)21/h14-16,21H,3-12H2,1-2H3
InChIKeyXSXMZZBZYVKPMU-UHFFFAOYSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one (CID 171800375) is 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(OCC2CCN(C(C)S)CC2)CC1.
What is the InChIKey of 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one?
The InChIKey is XSXMZZBZYVKPMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-13(19)11-17-7-5-16(6-8-17)20-12-15-3-9-18(10-4-15)14(2)21/h14-16,21H,3-12H2,1-2H3.
What are the key properties of 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one?
1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one has a molecular weight of 314.50 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[1-(1-sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 171800375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).