3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride

C20H21ClN2O4S — CID 119561026

IUPAC3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
SMILESCNC1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1.Cl
InChIInChI=1S/C20H20N2O4S.ClH/c1-21-14-8-10-22(11-9-14)20(24)13-6-7-16-18(12-13)27(25,26)17-5-3-2-4-15(17)19(16)23;/h2-7,12,14,21H,8-11H2,1H3;1H
InChIKeyXSKVRMLXRJDCOV-UHFFFAOYSA-N
MW420.92 g/mol
LogP2.31
Rot. Bonds2

About 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride

3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride (PubChem CID 119561026) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride.

Molecular Properties

Compound Name3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
PubChem CID119561026
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Name3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
SMILESCNC1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1.Cl
InChIInChI=1S/C20H20N2O4S.ClH/c1-21-14-8-10-22(11-9-14)20(24)13-6-7-16-18(12-13)27(25,26)17-5-3-2-4-15(17)19(16)23;/h2-7,12,14,21H,8-11H2,1H3;1H
InChIKeyXSKVRMLXRJDCOV-UHFFFAOYSA-N
XLogP2.31
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride with MolForge

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Related Compounds

1-(9,10,10-trioxothioxanthene-3-carbonyl)piperidine-4-carboxylic acid
CID 119166682
3-(4-methylpiperazine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2331605
10,10-dioxo-3-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]thioxanthen-9-one
CID 24747337
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 51149503
3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 119415498
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride
CID 119425718
cyclopentyl 9,10,10-trioxothioxanthene-3-carboxylate
CID 17469972
[4-(methylamino)piperidin-1-yl]-(4-phenylphenyl)methanone;hydrochloride
CID 119563632
3-(5,6-dihydrobenzo[b][1]benzazepine-11-carbonyl)-10,10-dioxothioxanthen-9-one
CID 2307108

Frequently Asked Questions

What is the IUPAC name of 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride?
The IUPAC name of 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride (CID 119561026) is 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride.
What is the SMILES notation for 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride?
The canonical SMILES for 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride is CNC1CCN(C(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)CC1.Cl.
What is the InChIKey of 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride?
The InChIKey is XSKVRMLXRJDCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S.ClH/c1-21-14-8-10-22(11-9-14)20(24)13-6-7-16-18(12-13)27(25,26)17-5-3-2-4-15(17)19(16)23;/h2-7,12,14,21H,8-11H2,1H3;1H.
What are the key properties of 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride?
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride has a molecular weight of 420.92 g/mol, XLogP of 2.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride is sourced from PubChem (CID 119561026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).