2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone

C12H24N2O2S — CID 43747518

IUPAC2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(NCCCSC)CC1
InChIInChI=1S/C12H24N2O2S/c1-16-10-12(15)14-7-4-11(5-8-14)13-6-3-9-17-2/h11,13H,3-10H2,1-2H3
InChIKeyROJYHHUPGNJPSF-UHFFFAOYSA-N
MW260.40 g/mol
LogP0.97
Rot. Bonds7

About 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone

2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone (PubChem CID 43747518) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone
PubChem CID43747518
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone
SMILESCOCC(=O)N1CCC(NCCCSC)CC1
InChIInChI=1S/C12H24N2O2S/c1-16-10-12(15)14-7-4-11(5-8-14)13-6-3-9-17-2/h11,13H,3-10H2,1-2H3
InChIKeyROJYHHUPGNJPSF-UHFFFAOYSA-N
XLogP0.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone?
The IUPAC name of 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone (CID 43747518) is 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone?
The canonical SMILES for 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone is COCC(=O)N1CCC(NCCCSC)CC1.
What is the InChIKey of 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone?
The InChIKey is ROJYHHUPGNJPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-16-10-12(15)14-7-4-11(5-8-14)13-6-3-9-17-2/h11,13H,3-10H2,1-2H3.
What are the key properties of 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone?
2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone has a molecular weight of 260.40 g/mol, XLogP of 0.97, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-1-[4-(3-methylsulfanylpropylamino)piperidin-1-yl]ethanone is sourced from PubChem (CID 43747518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).