2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide

C12H14N4OS — CID 54905395

IUPAC2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CN1CCSc2ccc(N)cc21
InChIInChI=1S/C12H14N4OS/c13-3-4-15-12(17)8-16-5-6-18-11-2-1-9(14)7-10(11)16/h1-2,7H,4-6,8,14H2,(H,15,17)
InChIKeyFJGYWPPOHIKSOI-UHFFFAOYSA-N
MW262.34 g/mol
LogP0.82
Rot. Bonds3

About 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide

2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide (PubChem CID 54905395) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide.

Molecular Properties

Compound Name2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide
PubChem CID54905395
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide
SMILESN#CCNC(=O)CN1CCSc2ccc(N)cc21
InChIInChI=1S/C12H14N4OS/c13-3-4-15-12(17)8-16-5-6-18-11-2-1-9(14)7-10(11)16/h1-2,7H,4-6,8,14H2,(H,15,17)
InChIKeyFJGYWPPOHIKSOI-UHFFFAOYSA-N
XLogP0.82
TPSA82.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)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

2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
CID 54904934
2-(5-amino-2-oxo-3H-indol-1-yl)-N-(cyanomethyl)acetamide
CID 43382542
4-octyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 63533513
4-(2-ethylsulfonylethyl)-2,3-dihydro-1,4-benzothiazin-6-amine
CID 54905258
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)ethyl-ethylcarbamic acid
CID 66704577
methyl 2-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)sulfonyl]acetate
CID 61457045
4-methylsulfinyl-2,3-dihydro-1,4-benzothiazin-6-amine
CID 130948751
6-amino-N-methyl-2,3-dihydro-1,4-benzothiazine-4-sulfonamide
CID 114804639
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
4-[(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)methyl]-3-chlorobenzonitrile
CID 102668620
4-[(2,5-dimethylphenyl)methyl]-2,3-dihydro-1,4-benzothiazin-6-amine
CID 61481917
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide?
The IUPAC name of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide (CID 54905395) is 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide.
What is the SMILES notation for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide?
The canonical SMILES for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide is N#CCNC(=O)CN1CCSc2ccc(N)cc21.
What is the InChIKey of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide?
The InChIKey is FJGYWPPOHIKSOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c13-3-4-15-12(17)8-16-5-6-18-11-2-1-9(14)7-10(11)16/h1-2,7H,4-6,8,14H2,(H,15,17).
What are the key properties of 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide?
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide has a molecular weight of 262.34 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-N-(cyanomethyl)acetamide is sourced from PubChem (CID 54905395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).