3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one

C21H21NO4S — CID 4606799

IUPAC3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESCC1CCCC(C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4S/c1-13-6-5-7-14(2)22(13)21(24)15-10-11-17-19(12-15)27(25,26)18-9-4-3-8-16(18)20(17)23/h3-4,8-14H,5-7H2,1-2H3
InChIKeyZEBBNOORNYBZGZ-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.47
Rot. Bonds1

About 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one

3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one (PubChem CID 4606799) has the molecular formula C21H21NO4S and a molecular weight of 383.47 g/mol. Its IUPAC name is 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one.

Molecular Properties

Compound Name3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
PubChem CID4606799
Molecular FormulaC21H21NO4S
Molecular Weight383.47 g/mol
Exact Mass383.12
IUPAC Name3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
SMILESCC1CCCC(C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C21H21NO4S/c1-13-6-5-7-14(2)22(13)21(24)15-10-11-17-19(12-15)27(25,26)18-9-4-3-8-16(18)20(17)23/h3-4,8-14H,5-7H2,1-2H3
InChIKeyZEBBNOORNYBZGZ-UHFFFAOYSA-N
XLogP3.47
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4-methyl-3-(thiomorpholinosulfonyl)phenyl)(octahydroisoquinolin-2(1H)-yl)methanone
CID 25004638
9-Oxo-9H-thioxanthene-3-carboxamide 10,10-dioxide
CID 390891
(4-methyl-3-(piperidin-1-ylsulfonyl)phenyl)((trans)-octahydroisoquinolin-2(1H)-yl)methanone
CID 8803155
N-(3,4-dihydro-2H-thiochromen-4-yl)-3-(dimethylsulfamoyl)benzamide
CID 16392850
N-(1-methoxypropan-2-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 24677546
7-Isopropyl-9,10,10-trioxo-9,10-dihydro-10lambda*6*-thioxanthene-3-carboxylic acid methylamide
CID 10736152
N-Methyl-9-oxothioxanthene-3-carboxamide 10,10-dioxide
CID 11722381
(4-methyl-3-(piperidin-1-ylsulfonyl)phenyl)(octahydroisoquinolin-2(1H)-yl)methanone
CID 25004639
[3-(1,1-Dioxo-1lambda-6-thiomorpholine-4-sulfonyl)-4-methyl-phenyl]-(octahydro-isoquinolin-2-yl)-methanone
CID 44446829
3-(4-Methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
9,10,10-trioxo-N-propan-2-ylthioxanthene-3-carboxamide
CID 2335414
Methyl 2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]acetate
CID 2336012

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The IUPAC name of 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one (CID 4606799) is 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one.
What is the SMILES notation for 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The canonical SMILES for 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one is CC1CCCC(C)N1C(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
The InChIKey is ZEBBNOORNYBZGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4S/c1-13-6-5-7-14(2)22(13)21(24)15-10-11-17-19(12-15)27(25,26)18-9-4-3-8-16(18)20(17)23/h3-4,8-14H,5-7H2,1-2H3.
What are the key properties of 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one?
3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one has a molecular weight of 383.47 g/mol, XLogP of 3.47, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dimethylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one is sourced from PubChem (CID 4606799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).