3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one

C20H19NO4S — CID 51149503

IUPAC3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESCC1CCCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C20H19NO4S/c1-13-5-4-10-21(12-13)20(23)14-8-9-16-18(11-14)26(24,25)17-7-3-2-6-15(17)19(16)22/h2-3,6-9,11,13H,4-5,10,12H2,1H3
InChIKeyQZOSWKDRFFXZCL-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.94
Rot. Bonds1

About 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one

3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one (PubChem CID 51149503) has the molecular formula C20H19NO4S and a molecular weight of 369.44 g/mol. Its IUPAC name is 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
PubChem CID51149503
Molecular FormulaC20H19NO4S
Molecular Weight369.44 g/mol
Exact Mass369.10
IUPAC Name3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESCC1CCCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C20H19NO4S/c1-13-5-4-10-21(12-13)20(23)14-8-9-16-18(11-14)26(24,25)17-7-3-2-6-15(17)19(16)22/h2-3,6-9,11,13H,4-5,10,12H2,1H3
InChIKeyQZOSWKDRFFXZCL-UHFFFAOYSA-N
XLogP2.94
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

10,10-dioxo-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]thioxanthen-9-one
CID 24747337
3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
CID 119561026
1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid
CID 119166682
3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 119415498
3-(3,4-dihydro-2H-quinoline-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2307091
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2361420
[3-(3-methylpiperidine-1-carbonyl)phenyl]-piperidin-1-ylmethanone
CID 109052035
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
(4-hydroxy-3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 103951613
(3-methylphenyl)-(3-methylpiperidin-1-yl)methanone
CID 3113385

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one (CID 51149503) is 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one is CC1CCCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1.
What is the InChIKey of 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is QZOSWKDRFFXZCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO4S/c1-13-5-4-10-21(12-13)20(23)14-8-9-16-18(11-14)26(24,25)17-7-3-2-6-15(17)19(16)22/h2-3,6-9,11,13H,4-5,10,12H2,1H3.
What are the key properties of 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 369.44 g/mol, XLogP of 2.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 51149503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).