N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide

C16H22N4O4S — CID 22588942

IUPACN-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
SMILESCC(=O)NCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C16H22N4O4S/c1-11(10-16(22)18-8-7-17-12(2)21)9-15-19-13-5-3-4-6-14(13)25(23,24)20-15/h3-6,11H,7-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)
InChIKeyNVGWJYWENAGHKR-UHFFFAOYSA-N
MW366.44 g/mol
LogP0.87
Rot. Bonds7

About N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide

N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide (PubChem CID 22588942) has the molecular formula C16H22N4O4S and a molecular weight of 366.44 g/mol. Its IUPAC name is N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide.

Molecular Properties

Compound NameN-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
PubChem CID22588942
Molecular FormulaC16H22N4O4S
Molecular Weight366.44 g/mol
Exact Mass366.14
IUPAC NameN-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
SMILESCC(=O)NCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1
InChIInChI=1S/C16H22N4O4S/c1-11(10-16(22)18-8-7-17-12(2)21)9-15-19-13-5-3-4-6-14(13)25(23,24)20-15/h3-6,11H,7-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20)
InChIKeyNVGWJYWENAGHKR-UHFFFAOYSA-N
XLogP0.87
TPSA116.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide 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

(3S)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(3-phenylpropyl)butanamide
CID 42585078
(3R)-N-[2-(3,4-diethoxyphenyl)ethyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715060
(3R)-N-[(2,4-dichlorophenyl)methyl]-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 27532681
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methyl-N-(4-phenylbutan-2-yl)butanamide
CID 22588531
(3R)-N-(3,4-difluorophenyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide
CID 92715069
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-methylpropyl)propanamide
CID 20921954
2-[1-[(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)methyl]cyclopentyl]-N-(3-methylbutyl)acetamide
CID 22588563
2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[(2R)-2-phenylpropyl]acetamide
CID 51661460
4-(1,1-dioxo-4H-1lambda6,2,4-benzothiadiazin-3-yl)-N-(3-methoxypropyl)butanamide
CID 15996356
3-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-[2-(4-methylphenyl)ethyl]propanamide
CID 22588521
4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-N-(2-phenylethyl)butanamide
CID 126479089
N-(2,6-dimethylphenyl)-2-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)acetamide
CID 22588773

Frequently Asked Questions

What is the IUPAC name of N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The IUPAC name of N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide (CID 22588942) is N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide.
What is the SMILES notation for N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The canonical SMILES for N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide is CC(=O)NCCNC(=O)CC(C)CC1=NS(=O)(=O)c2ccccc2N1.
What is the InChIKey of N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
The InChIKey is NVGWJYWENAGHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O4S/c1-11(10-16(22)18-8-7-17-12(2)21)9-15-19-13-5-3-4-6-14(13)25(23,24)20-15/h3-6,11H,7-10H2,1-2H3,(H,17,21)(H,18,22)(H,19,20).
What are the key properties of N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide?
N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide has a molecular weight of 366.44 g/mol, XLogP of 0.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-acetamidoethyl)-4-(1,1-dioxo-4H-1λ6,2,4-benzothiadiazin-3-yl)-3-methylbutanamide is sourced from PubChem (CID 22588942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).