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

C14H26N2O2S — CID 141215281

IUPAC1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone
SMILESCOC1CCCN(CC2CCN(C(=O)CS)CC2)C1
InChIInChI=1S/C14H26N2O2S/c1-18-13-3-2-6-15(10-13)9-12-4-7-16(8-5-12)14(17)11-19/h12-13,19H,2-11H2,1H3
InChIKeyHQEKUKSXTIEYBV-UHFFFAOYSA-N
MW286.44 g/mol
LogP1.27
Rot. Bonds4

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

1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone (PubChem CID 141215281) has the molecular formula C14H26N2O2S and a molecular weight of 286.44 g/mol. Its IUPAC name is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone.

Molecular Properties

Compound Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone
PubChem CID141215281
Molecular FormulaC14H26N2O2S
Molecular Weight286.44 g/mol
Exact Mass286.17
IUPAC Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone
SMILESCOC1CCCN(CC2CCN(C(=O)CS)CC2)C1
InChIInChI=1S/C14H26N2O2S/c1-18-13-3-2-6-15(10-13)9-12-4-7-16(8-5-12)14(17)11-19/h12-13,19H,2-11H2,1H3
InChIKeyHQEKUKSXTIEYBV-UHFFFAOYSA-N
XLogP1.27
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.44
LogP ≤ 51.27
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-sulfanylethanone 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-sulfanylethanone?
The IUPAC name of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone (CID 141215281) is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone.
What is the SMILES notation for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone?
The canonical SMILES for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone is COC1CCCN(CC2CCN(C(=O)CS)CC2)C1.
What is the InChIKey of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone?
The InChIKey is HQEKUKSXTIEYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O2S/c1-18-13-3-2-6-15(10-13)9-12-4-7-16(8-5-12)14(17)11-19/h12-13,19H,2-11H2,1H3.
What are the key properties of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone?
1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylethanone has a molecular weight of 286.44 g/mol, XLogP of 1.27, 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-sulfanylethanone is sourced from PubChem (CID 141215281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).