1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one

C16H32N2O2S — CID 171800200

IUPAC1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(OCC(C)CCN(C)C(C)S)CC1
InChIInChI=1S/C16H32N2O2S/c1-13(5-8-17(4)15(3)21)12-20-16-6-9-18(10-7-16)11-14(2)19/h13,15-16,21H,5-12H2,1-4H3
InChIKeyGLXDHGJPAZXDHP-UHFFFAOYSA-N
MW316.51 g/mol
LogP2.29
Rot. Bonds9

About 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one

1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one (PubChem CID 171800200) has the molecular formula C16H32N2O2S and a molecular weight of 316.51 g/mol. Its IUPAC name is 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one.

Molecular Properties

Compound Name1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one
PubChem CID171800200
Molecular FormulaC16H32N2O2S
Molecular Weight316.51 g/mol
Exact Mass316.22
IUPAC Name1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one
SMILESCC(=O)CN1CCC(OCC(C)CCN(C)C(C)S)CC1
InChIInChI=1S/C16H32N2O2S/c1-13(5-8-17(4)15(3)21)12-20-16-6-9-18(10-7-16)11-14(2)19/h13,15-16,21H,5-12H2,1-4H3
InChIKeyGLXDHGJPAZXDHP-UHFFFAOYSA-N
XLogP2.29
TPSA32.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.51
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-Methyl-1-[4-[[1-(sulfanylmethyl)pyrrolidin-3-yl]methoxy]piperidin-1-yl]butan-2-one
CID 171799925
1-[3-[[1-(1-Sulfanylethyl)piperidin-4-yl]oxymethyl]pyrrolidin-1-yl]pentan-3-one
CID 171799980
1-[4-[4-(Dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-4-methylpentan-3-one;ethanethiol
CID 171800011
3-Methyl-1-[4-[[1-(1-sulfanylethyl)pyrrolidin-3-yl]oxymethyl]piperidin-1-yl]butan-2-one
CID 171800169
1-[4-[4-(Dimethylamino)butan-2-yloxymethyl]piperidin-1-yl]-3-methylbutan-2-one
CID 171800204
Ethane;4-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one
CID 171800235
3-Methyl-1-[4-[1-(1-sulfanylethyl)piperidin-4-yl]oxypiperidin-1-yl]butan-2-one
CID 171800319
1-[4-[[1-(1-Sulfanylethyl)piperidin-4-yl]methoxy]piperidin-1-yl]propan-2-one
CID 171800375
4-[4-[2-Methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]butan-2-one
CID 171800236

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one?
The IUPAC name of 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one (CID 171800200) is 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one.
What is the SMILES notation for 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one?
The canonical SMILES for 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one is CC(=O)CN1CCC(OCC(C)CCN(C)C(C)S)CC1.
What is the InChIKey of 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one?
The InChIKey is GLXDHGJPAZXDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N2O2S/c1-13(5-8-17(4)15(3)21)12-20-16-6-9-18(10-7-16)11-14(2)19/h13,15-16,21H,5-12H2,1-4H3.
What are the key properties of 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one?
1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one has a molecular weight of 316.51 g/mol, XLogP of 2.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-methyl-4-[methyl(1-sulfanylethyl)amino]butoxy]piperidin-1-yl]propan-2-one is sourced from PubChem (CID 171800200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).