3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile

C13H15N3OS — CID 115231132

IUPAC3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile
SMILESN#CCCNCCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H15N3OS/c14-5-1-6-15-7-4-10-2-3-12-11(8-10)16-13(17)9-18-12/h2-3,8,15H,1,4,6-7,9H2,(H,16,17)
InChIKeyCTAAOQWPUCDOBN-UHFFFAOYSA-N
MW261.35 g/mol
LogP1.78
Rot. Bonds5

About 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile

3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile (PubChem CID 115231132) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile.

Molecular Properties

Compound Name3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile
PubChem CID115231132
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile
SMILESN#CCCNCCc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H15N3OS/c14-5-1-6-15-7-4-10-2-3-12-11(8-10)16-13(17)9-18-12/h2-3,8,15H,1,4,6-7,9H2,(H,16,17)
InChIKeyCTAAOQWPUCDOBN-UHFFFAOYSA-N
XLogP1.78
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile 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

6-[2-(sulfanylmethylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 115228287
6-[2-(cyclopropylamino)ethyl]-4H-1,4-benzothiazin-3-one
CID 82480367
N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]methanesulfonamide
CID 110790838
methyl-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyanamide
CID 117043536
2,2-dimethyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]propanamide
CID 110790796
6-[(2-aminoethylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115195329
N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]cyclopentanecarboxamide
CID 110790797
6-[(3-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115197218
N-methyl-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]acetamide
CID 115191337
1-cyclopentyl-3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]urea
CID 110776133
6-[2-[ethyl(methyl)amino]ethyl]-4H-1,4-benzothiazin-3-one
CID 115259622
2-(2-methylphenyl)-N-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethyl]acetamide
CID 110790833

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile?
The IUPAC name of 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile (CID 115231132) is 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile.
What is the SMILES notation for 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile?
The canonical SMILES for 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile is N#CCCNCCc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile?
The InChIKey is CTAAOQWPUCDOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c14-5-1-6-15-7-4-10-2-3-12-11(8-10)16-13(17)9-18-12/h2-3,8,15H,1,4,6-7,9H2,(H,16,17).
What are the key properties of 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile?
3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile has a molecular weight of 261.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-oxo-4H-1,4-benzothiazin-6-yl)ethylamino]propanenitrile is sourced from PubChem (CID 115231132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).