N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide

C20H20N2O4S — CID 120555324

IUPACN-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC1CNCCC1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O4S/c1-12-11-21-9-8-16(12)22-20(24)13-6-7-15-18(10-13)27(25,26)17-5-3-2-4-14(17)19(15)23/h2-7,10,12,16,21H,8-9,11H2,1H3,(H,22,24)
InChIKeyWGDOOAGOZWJEEJ-UHFFFAOYSA-N
MW384.46 g/mol
LogP1.79
Rot. Bonds2

About N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide

N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 120555324) has the molecular formula C20H20N2O4S and a molecular weight of 384.46 g/mol. Its IUPAC name is N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID120555324
Molecular FormulaC20H20N2O4S
Molecular Weight384.46 g/mol
Exact Mass384.11
IUPAC NameN-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC1CNCCC1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O
InChIInChI=1S/C20H20N2O4S/c1-12-11-21-9-8-16(12)22-20(24)13-6-7-15-18(10-13)27(25,26)17-5-3-2-4-14(17)19(15)23/h2-7,10,12,16,21H,8-9,11H2,1H3,(H,22,24)
InChIKeyWGDOOAGOZWJEEJ-UHFFFAOYSA-N
XLogP1.79
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.46
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

9,10,10-trioxo-N-piperidin-3-ylthioxanthene-3-carboxamide;hydrochloride
CID 119425718
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
2-ethyl-N-(3-methylpiperidin-4-yl)-1,1,3-trioxo-1,2-benzothiazole-6-carboxamide
CID 120557018
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
N-[2-(aminomethyl)cyclopentyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 119601979
4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-N-(3-methylpiperidin-4-yl)benzamide
CID 120557400
N-methyl-9,10,10-trioxo-N-piperidin-4-ylthioxanthene-3-carboxamide;hydrochloride
CID 119442179
4-iodo-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120557720
3-N-(3-methylpiperidin-4-yl)benzene-1,3-dicarboxamide;hydrochloride
CID 120555486
N-(3-methylpiperidin-4-yl)-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 120555926
3-[(1,3-dioxoisoindol-2-yl)methyl]-N-(3-methylpiperidin-4-yl)benzamide;hydrochloride
CID 120557136
9,10,10-trioxo-N-(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)thioxanthene-3-carboxamide
CID 3965714

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide (CID 120555324) is N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide is CC1CNCCC1NC(=O)c1ccc2c(c1)S(=O)(=O)c1ccccc1C2=O.
What is the InChIKey of N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is WGDOOAGOZWJEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S/c1-12-11-21-9-8-16(12)22-20(24)13-6-7-15-18(10-13)27(25,26)17-5-3-2-4-14(17)19(15)23/h2-7,10,12,16,21H,8-9,11H2,1H3,(H,22,24).
What are the key properties of N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide?
N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 384.46 g/mol, XLogP of 1.79, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpiperidin-4-yl)-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 120555324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).