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

C15H28N2O2S — CID 141215277

IUPAC1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one
SMILESCOC1CCCN(CC2CCN(C(=O)C(C)S)CC2)C1
InChIInChI=1S/C15H28N2O2S/c1-12(20)15(18)17-8-5-13(6-9-17)10-16-7-3-4-14(11-16)19-2/h12-14,20H,3-11H2,1-2H3
InChIKeyQFQQKWRUOIZSHL-UHFFFAOYSA-N
MW300.47 g/mol
LogP1.65
Rot. Bonds4

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

1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one (PubChem CID 141215277) has the molecular formula C15H28N2O2S and a molecular weight of 300.47 g/mol. Its IUPAC name is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one
PubChem CID141215277
Molecular FormulaC15H28N2O2S
Molecular Weight300.47 g/mol
Exact Mass300.19
IUPAC Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one
SMILESCOC1CCCN(CC2CCN(C(=O)C(C)S)CC2)C1
InChIInChI=1S/C15H28N2O2S/c1-12(20)15(18)17-8-5-13(6-9-17)10-16-7-3-4-14(11-16)19-2/h12-14,20H,3-11H2,1-2H3
InChIKeyQFQQKWRUOIZSHL-UHFFFAOYSA-N
XLogP1.65
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.47
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one?
The IUPAC name of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one (CID 141215277) is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one?
The canonical SMILES for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one is COC1CCCN(CC2CCN(C(=O)C(C)S)CC2)C1.
What is the InChIKey of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one?
The InChIKey is QFQQKWRUOIZSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O2S/c1-12(20)15(18)17-8-5-13(6-9-17)10-16-7-3-4-14(11-16)19-2/h12-14,20H,3-11H2,1-2H3.
What are the key properties of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one?
1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylpropan-1-one has a molecular weight of 300.47 g/mol, XLogP of 1.65, 4 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-sulfanylpropan-1-one is sourced from PubChem (CID 141215277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).