[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

C18H30N2O3S2 — CID 55391862

IUPAC[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)OCC(=O)N2CC(C)CC(C)C2)CC1
InChIInChI=1S/C18H30N2O3S2/c1-13-4-6-19(7-5-13)18(24)25-12-17(22)23-11-16(21)20-9-14(2)8-15(3)10-20/h13-15H,4-12H2,1-3H3
InChIKeyALJUSPRGNMFJEO-UHFFFAOYSA-N
MW386.58 g/mol
LogP2.78
Rot. Bonds4

About [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate

[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (PubChem CID 55391862) has the molecular formula C18H30N2O3S2 and a molecular weight of 386.58 g/mol. Its IUPAC name is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.

Molecular Properties

Compound Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
PubChem CID55391862
Molecular FormulaC18H30N2O3S2
Molecular Weight386.58 g/mol
Exact Mass386.17
IUPAC Name[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate
SMILESCC1CCN(C(=S)SCC(=O)OCC(=O)N2CC(C)CC(C)C2)CC1
InChIInChI=1S/C18H30N2O3S2/c1-13-4-6-19(7-5-13)18(24)25-12-17(22)23-11-16(21)20-9-14(2)8-15(3)10-20/h13-15H,4-12H2,1-3H3
InChIKeyALJUSPRGNMFJEO-UHFFFAOYSA-N
XLogP2.78
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.58
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The IUPAC name of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate (CID 55391862) is [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate.
What is the SMILES notation for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The canonical SMILES for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is CC1CCN(C(=S)SCC(=O)OCC(=O)N2CC(C)CC(C)C2)CC1.
What is the InChIKey of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
The InChIKey is ALJUSPRGNMFJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O3S2/c1-13-4-6-19(7-5-13)18(24)25-12-17(22)23-11-16(21)20-9-14(2)8-15(3)10-20/h13-15H,4-12H2,1-3H3.
What are the key properties of [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate?
[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate has a molecular weight of 386.58 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylpiperidine-1-carbothioyl)sulfanylacetate is sourced from PubChem (CID 55391862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).