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

C18H34N2O2S — CID 141215271

IUPAC1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one
SMILESCCCCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1
InChIInChI=1S/C18H34N2O2S/c1-3-4-7-17(23)18(21)20-11-8-15(9-12-20)13-19-10-5-6-16(14-19)22-2/h15-17,23H,3-14H2,1-2H3
InChIKeyYCDHQMAFDNFTCQ-UHFFFAOYSA-N
MW342.55 g/mol
LogP2.82
Rot. Bonds7

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

1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one (PubChem CID 141215271) has the molecular formula C18H34N2O2S and a molecular weight of 342.55 g/mol. Its IUPAC name is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one
PubChem CID141215271
Molecular FormulaC18H34N2O2S
Molecular Weight342.55 g/mol
Exact Mass342.23
IUPAC Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one
SMILESCCCCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1
InChIInChI=1S/C18H34N2O2S/c1-3-4-7-17(23)18(21)20-11-8-15(9-12-20)13-19-10-5-6-16(14-19)22-2/h15-17,23H,3-14H2,1-2H3
InChIKeyYCDHQMAFDNFTCQ-UHFFFAOYSA-N
XLogP2.82
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.55
LogP ≤ 52.82
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-sulfanylhexan-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-sulfanylhexan-1-one?
The IUPAC name of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one (CID 141215271) is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one.
What is the SMILES notation for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one?
The canonical SMILES for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one is CCCCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1.
What is the InChIKey of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one?
The InChIKey is YCDHQMAFDNFTCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O2S/c1-3-4-7-17(23)18(21)20-11-8-15(9-12-20)13-19-10-5-6-16(14-19)22-2/h15-17,23H,3-14H2,1-2H3.
What are the key properties of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one?
1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylhexan-1-one has a molecular weight of 342.55 g/mol, XLogP of 2.82, 7 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-sulfanylhexan-1-one is sourced from PubChem (CID 141215271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).