1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one

C17H32N2O2S — CID 141215270

IUPAC1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one
SMILESCCCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1
InChIInChI=1S/C17H32N2O2S/c1-3-5-16(22)17(20)19-10-7-14(8-11-19)12-18-9-4-6-15(13-18)21-2/h14-16,22H,3-13H2,1-2H3
InChIKeyQHQUHMHBAOVEMP-UHFFFAOYSA-N
MW328.52 g/mol
LogP2.43
Rot. Bonds6

About 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one

1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one (PubChem CID 141215270) has the molecular formula C17H32N2O2S and a molecular weight of 328.52 g/mol. Its IUPAC name is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one
PubChem CID141215270
Molecular FormulaC17H32N2O2S
Molecular Weight328.52 g/mol
Exact Mass328.22
IUPAC Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one
SMILESCCCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1
InChIInChI=1S/C17H32N2O2S/c1-3-5-16(22)17(20)19-10-7-14(8-11-19)12-18-9-4-6-15(13-18)21-2/h14-16,22H,3-13H2,1-2H3
InChIKeyQHQUHMHBAOVEMP-UHFFFAOYSA-N
XLogP2.43
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.52
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one?
The IUPAC name of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one (CID 141215270) is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one.
What is the SMILES notation for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one?
The canonical SMILES for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one is CCCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1.
What is the InChIKey of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one?
The InChIKey is QHQUHMHBAOVEMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2S/c1-3-5-16(22)17(20)19-10-7-14(8-11-19)12-18-9-4-6-15(13-18)21-2/h14-16,22H,3-13H2,1-2H3.
What are the key properties of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one?
1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one has a molecular weight of 328.52 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpentan-1-one is sourced from PubChem (CID 141215270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).