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

C16H30N2O2S — CID 141215282

IUPAC1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one
SMILESCCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1
InChIInChI=1S/C16H30N2O2S/c1-3-15(21)16(19)18-9-6-13(7-10-18)11-17-8-4-5-14(12-17)20-2/h13-15,21H,3-12H2,1-2H3
InChIKeyJZEALOVWAUQNQF-UHFFFAOYSA-N
MW314.50 g/mol
LogP2.04
Rot. Bonds5

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

1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one (PubChem CID 141215282) has the molecular formula C16H30N2O2S and a molecular weight of 314.50 g/mol. Its IUPAC name is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one.

Molecular Properties

Compound Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one
PubChem CID141215282
Molecular FormulaC16H30N2O2S
Molecular Weight314.50 g/mol
Exact Mass314.20
IUPAC Name1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one
SMILESCCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1
InChIInChI=1S/C16H30N2O2S/c1-3-15(21)16(19)18-9-6-13(7-10-18)11-17-8-4-5-14(12-17)20-2/h13-15,21H,3-12H2,1-2H3
InChIKeyJZEALOVWAUQNQF-UHFFFAOYSA-N
XLogP2.04
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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 ≤ 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-sulfanylbutan-1-one?
The IUPAC name of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one (CID 141215282) is 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one.
What is the SMILES notation for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one?
The canonical SMILES for 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one is CCC(S)C(=O)N1CCC(CN2CCCC(OC)C2)CC1.
What is the InChIKey of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one?
The InChIKey is JZEALOVWAUQNQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N2O2S/c1-3-15(21)16(19)18-9-6-13(7-10-18)11-17-8-4-5-14(12-17)20-2/h13-15,21H,3-12H2,1-2H3.
What are the key properties of 1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one?
1-[4-[(3-methoxypiperidin-1-yl)methyl]piperidin-1-yl]-2-sulfanylbutan-1-one has a molecular weight of 314.50 g/mol, XLogP of 2.04, 5 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-sulfanylbutan-1-one is sourced from PubChem (CID 141215282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).