9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride

C19H19ClN2O4S — CID 119425718

IUPAC9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCNC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4S.ClH/c22-18-14-5-1-2-6-16(14)26(24,25)17-10-12(7-8-15(17)18)19(23)21-13-4-3-9-20-11-13;/h1-2,5-8,10,13,20H,3-4,9,11H2,(H,21,23);1H
InChIKeyXBXZNZYLHXPXQK-UHFFFAOYSA-N
MW406.89 g/mol
LogP1.97
Rot. Bonds2

About 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride

9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride (PubChem CID 119425718) has the molecular formula C19H19ClN2O4S and a molecular weight of 406.89 g/mol. Its IUPAC name is 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride
PubChem CID119425718
Molecular FormulaC19H19ClN2O4S
Molecular Weight406.89 g/mol
Exact Mass406.08
IUPAC Name9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride
SMILESCl.O=C(NC1CCCNC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C19H18N2O4S.ClH/c22-18-14-5-1-2-6-16(14)26(24,25)17-10-12(7-8-15(17)18)19(23)21-13-4-3-9-20-11-13;/h1-2,5-8,10,13,20H,3-4,9,11H2,(H,21,23);1H
InChIKeyXBXZNZYLHXPXQK-UHFFFAOYSA-N
XLogP1.97
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.89
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 120555324
N-[2-(aminomethyl)cyclopentyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 119601979
N-piperidin-3-ylbenzamide
CID 22017045
N-methyl-9,10,10-trioxo-N-piperidin-4-ylthioxanthene-3-carboxamide;hydrochloride
CID 119442179
3-(1,4-diazepane-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 119415498
3-[4-(methylamino)piperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one;hydrochloride
CID 119561026
3-chloro-4-methyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119426938
3-[(2R,6S)-2,6-dimethylpiperidine-1-carbonyl]-10,10-dioxothioxanthen-9-one
CID 7689733
3-methylsulfonyl-N-piperidin-3-ylbenzamide;hydrochloride
CID 119428145
3-bromo-N-piperidin-3-ylbenzamide
CID 63321592

Frequently Asked Questions

What is the IUPAC name of 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride?
The IUPAC name of 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride (CID 119425718) is 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride.
What is the SMILES notation for 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride?
The canonical SMILES for 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride is Cl.O=C(NC1CCCNC1)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride?
The InChIKey is XBXZNZYLHXPXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4S.ClH/c22-18-14-5-1-2-6-16(14)26(24,25)17-10-12(7-8-15(17)18)19(23)21-13-4-3-9-20-11-13;/h1-2,5-8,10,13,20H,3-4,9,11H2,(H,21,23);1H.
What are the key properties of 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride?
9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride has a molecular weight of 406.89 g/mol, XLogP of 1.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride is sourced from PubChem (CID 119425718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).