N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide

C25H30N2O4S — CID 112842476

IUPACN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC1CC(C)CN(CCCCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C25H30N2O4S/c1-17-13-18(2)16-27(15-17)12-6-5-11-26-25(29)19-9-10-21-23(14-19)32(30,31)22-8-4-3-7-20(22)24(21)28/h3-4,7-10,14,17-18H,5-6,11-13,15-16H2,1-2H3,(H,26,29)
InChIKeyZTVWYYZDMBVLGP-UHFFFAOYSA-N
MW454.59 g/mol
LogP3.55
Rot. Bonds6

About N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide

N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide (PubChem CID 112842476) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
PubChem CID112842476
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC NameN-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
SMILESCC1CC(C)CN(CCCCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1
InChIInChI=1S/C25H30N2O4S/c1-17-13-18(2)16-27(15-17)12-6-5-11-26-25(29)19-9-10-21-23(14-19)32(30,31)22-8-4-3-7-20(22)24(21)28/h3-4,7-10,14,17-18H,5-6,11-13,15-16H2,1-2H3,(H,26,29)
InChIKeyZTVWYYZDMBVLGP-UHFFFAOYSA-N
XLogP3.55
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide with MolForge

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Related Compounds

N-hexyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 8886288
N-[4-(4-chlorophenoxy)butyl]-9,10,10-trioxothioxanthene-3-carboxamide
CID 16571878
N-(3-morpholin-4-ium-4-ylpropyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 7689836
5-ethyl-N-[3-[(3R)-3-methylpiperidin-1-yl]propyl]-6,11,11-trioxobenzo[b][1,4]benzothiazepine-3-carboxamide
CID 92663196
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-4-[(1,3-dioxoisoindol-2-yl)methyl]benzamide
CID 55782044
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-3-methoxybenzamide
CID 94123444
N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-1-methyl-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxamide
CID 22519945
N-cyclopentyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 7962238
N-(2-bromoprop-2-enyl)-9,10,10-trioxothioxanthene-3-carboxamide
CID 51126376
N-cycloheptyl-9,10,10-trioxothioxanthene-3-carboxamide
CID 2409921
dimethyl-[(1R)-1-phenyl-2-[(9,10,10-trioxothioxanthene-3-carbonyl)amino]ethyl]azanium
CID 2375617
3-(3-methylpiperidine-1-carbonyl)-10,10-dioxothioxanthen-9-one
CID 51149503

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The IUPAC name of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide (CID 112842476) is N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide.
What is the SMILES notation for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The canonical SMILES for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide is CC1CC(C)CN(CCCCNC(=O)c2ccc3c(c2)S(=O)(=O)c2ccccc2C3=O)C1.
What is the InChIKey of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide?
The InChIKey is ZTVWYYZDMBVLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-17-13-18(2)16-27(15-17)12-6-5-11-26-25(29)19-9-10-21-23(14-19)32(30,31)22-8-4-3-7-20(22)24(21)28/h3-4,7-10,14,17-18H,5-6,11-13,15-16H2,1-2H3,(H,26,29).
What are the key properties of N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide?
N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide has a molecular weight of 454.59 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpiperidin-1-yl)butyl]-9,10,10-trioxothioxanthene-3-carboxamide is sourced from PubChem (CID 112842476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).