6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide

C21H19N3O3S — CID 3111817

IUPAC6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nccs1
InChIInChI=1S/C21H19N3O3S/c25-17(23-21-22-11-13-28-21)10-2-1-3-12-24-19(26)15-8-4-6-14-7-5-9-16(18(14)15)20(24)27/h4-9,11,13H,1-3,10,12H2,(H,22,23,25)
InChIKeyMHUHKJPCRQKYPL-UHFFFAOYSA-N
MW393.47 g/mol
LogP4.09
Rot. Bonds7

About 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide

6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide (PubChem CID 3111817) has the molecular formula C21H19N3O3S and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide.

Molecular Properties

Compound Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide
PubChem CID3111817
Molecular FormulaC21H19N3O3S
Molecular Weight393.47 g/mol
Exact Mass393.11
IUPAC Name6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide
SMILESO=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nccs1
InChIInChI=1S/C21H19N3O3S/c25-17(23-21-22-11-13-28-21)10-2-1-3-12-24-19(26)15-8-4-6-14-7-5-9-16(18(14)15)20(24)27/h4-9,11,13H,1-3,10,12H2,(H,22,23,25)
InChIKeyMHUHKJPCRQKYPL-UHFFFAOYSA-N
XLogP4.09
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)heptanamide
CID 3148603
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 719768
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
N,N'-bis(1,3-thiazol-2-yl)decanediamide
CID 17080102
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-pyridin-3-ylbutanamide
CID 2860847
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-methylbutanamide
CID 3276380
6-[(5Z)-5-benzylidene-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 6203272
6-[(6aS)-5,11-dioxo-6aH-isoindolo[2,1-a]quinazolin-6-yl]-N-(1,3-thiazol-2-yl)hexanamide
CID 99987862
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-quinolin-3-ylbutanamide
CID 31030912
6-(1,3-dioxoisoindol-2-yl)-N-pyridin-2-ylhexanamide
CID 565136
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-pyrazol-1-ylphenyl)butanamide
CID 55647602
4-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 27770177

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide?
The IUPAC name of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide (CID 3111817) is 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide.
What is the SMILES notation for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide?
The canonical SMILES for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide is O=C(CCCCCN1C(=O)c2cccc3cccc(c23)C1=O)Nc1nccs1.
What is the InChIKey of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide?
The InChIKey is MHUHKJPCRQKYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3S/c25-17(23-21-22-11-13-28-21)10-2-1-3-12-24-19(26)15-8-4-6-14-7-5-9-16(18(14)15)20(24)27/h4-9,11,13H,1-3,10,12H2,(H,22,23,25).
What are the key properties of 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide?
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide has a molecular weight of 393.47 g/mol, XLogP of 4.09, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(1,3-thiazol-2-yl)hexanamide is sourced from PubChem (CID 3111817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).