2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide

C13H17IN2O3S — CID 80519865

IUPAC2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2CS(=O)(=O)CCN2)cc1I
InChIInChI=1S/C13H17IN2O3S/c1-9-2-3-10(6-12(9)14)16-13(17)7-11-8-20(18,19)5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyCKHMBJPIOYXHLN-UHFFFAOYSA-N
MW408.26 g/mol
LogP1.31
Rot. Bonds3

About 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide

2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide (PubChem CID 80519865) has the molecular formula C13H17IN2O3S and a molecular weight of 408.26 g/mol. Its IUPAC name is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
PubChem CID80519865
Molecular FormulaC13H17IN2O3S
Molecular Weight408.26 g/mol
Exact Mass408.00
IUPAC Name2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CC2CS(=O)(=O)CCN2)cc1I
InChIInChI=1S/C13H17IN2O3S/c1-9-2-3-10(6-12(9)14)16-13(17)7-11-8-20(18,19)5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyCKHMBJPIOYXHLN-UHFFFAOYSA-N
XLogP1.31
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide 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

N-(3-chloro-4-methylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520493
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(4-iodophenyl)acetamide
CID 80519811
2-[(3S)-1,1-dioxothiolan-3-yl]-N-(3-iodo-4-methylphenyl)acetamide
CID 9047493
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-pyridin-4-ylacetamide
CID 80519870
N-(3-acetylphenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80518042
N-(3-iodo-4-methylphenyl)-2-thiomorpholin-3-ylacetamide
CID 66422026
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(1H-indol-5-yl)acetamide
CID 80518373
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3,4,5-trifluorophenyl)acetamide
CID 80518213
N-(1,3-benzothiazol-6-yl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107805198
N-(2,6-dibromophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 107599760
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(2,4,5-trifluorophenyl)acetamide
CID 80518211
N-(2,6-dichlorophenyl)-2-(1,1-dioxo-1,4-thiazinan-3-yl)acetamide
CID 80520720

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide?
The IUPAC name of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide (CID 80519865) is 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide.
What is the SMILES notation for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide?
The canonical SMILES for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide is Cc1ccc(NC(=O)CC2CS(=O)(=O)CCN2)cc1I.
What is the InChIKey of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide?
The InChIKey is CKHMBJPIOYXHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17IN2O3S/c1-9-2-3-10(6-12(9)14)16-13(17)7-11-8-20(18,19)5-4-15-11/h2-3,6,11,15H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide?
2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide has a molecular weight of 408.26 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxo-1,4-thiazinan-3-yl)-N-(3-iodo-4-methylphenyl)acetamide is sourced from PubChem (CID 80519865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).