N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide

C26H37N3O4S — CID 46369381

IUPACN-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
SMILESCC(C)(CC(=O)NCCCOC12CC3CC(CC(C3)C1)C2)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C26H37N3O4S/c1-25(2,16-23-28-21-6-3-4-7-22(21)34(31,32)29-23)17-24(30)27-8-5-9-33-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-4,6-7,18-20H,5,8-17H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyIMBAHBRUQGXLFS-UHFFFAOYSA-N
MW487.67 g/mol
LogP4.50
Rot. Bonds9

About N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide

N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide (PubChem CID 46369381) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound NameN-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
PubChem CID46369381
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide
SMILESCC(C)(CC(=O)NCCCOC12CC3CC(CC(C3)C1)C2)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C26H37N3O4S/c1-25(2,16-23-28-21-6-3-4-7-22(21)34(31,32)29-23)17-24(30)27-8-5-9-33-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-4,6-7,18-20H,5,8-17H2,1-2H3,(H,27,30)(H,28,29)
InChIKeyIMBAHBRUQGXLFS-UHFFFAOYSA-N
XLogP4.50
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The IUPAC name of N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide (CID 46369381) is N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The canonical SMILES for N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide is CC(C)(CC(=O)NCCCOC12CC3CC(CC(C3)C1)C2)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
The InChIKey is IMBAHBRUQGXLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-25(2,16-23-28-21-6-3-4-7-22(21)34(31,32)29-23)17-24(30)27-8-5-9-33-26-13-18-10-19(14-26)12-20(11-18)15-26/h3-4,6-7,18-20H,5,8-17H2,1-2H3,(H,27,30)(H,28,29).
What are the key properties of N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide?
N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide has a molecular weight of 487.67 g/mol, XLogP of 4.50, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-adamantyloxy)propyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 46369381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).