2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one

C13H18N2OS — CID 84633864

IUPAC2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one
SMILESCNCC1Sc2cccc(C(C)C)c2NC1=O
InChIInChI=1S/C13H18N2OS/c1-8(2)9-5-4-6-10-12(9)15-13(16)11(17-10)7-14-3/h4-6,8,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyAJJFIFYYFRAHKJ-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.44
Rot. Bonds3

About 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one

2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one (PubChem CID 84633864) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one
PubChem CID84633864
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one
SMILESCNCC1Sc2cccc(C(C)C)c2NC1=O
InChIInChI=1S/C13H18N2OS/c1-8(2)9-5-4-6-10-12(9)15-13(16)11(17-10)7-14-3/h4-6,8,11,14H,7H2,1-3H3,(H,15,16)
InChIKeyAJJFIFYYFRAHKJ-UHFFFAOYSA-N
XLogP2.44
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one 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 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one (CID 84633864) is 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one is CNCC1Sc2cccc(C(C)C)c2NC1=O.
What is the InChIKey of 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one?
The InChIKey is AJJFIFYYFRAHKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-8(2)9-5-4-6-10-12(9)15-13(16)11(17-10)7-14-3/h4-6,8,11,14H,7H2,1-3H3,(H,15,16).
What are the key properties of 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one?
2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one has a molecular weight of 250.37 g/mol, XLogP of 2.44, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylaminomethyl)-5-propan-2-yl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 84633864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).