2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide

C13H17N3O2S — CID 84615505

IUPAC2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
SMILESCNC(=O)CN1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C13H17N3O2S/c1-13(2)12(18)16(7-11(17)15-3)9-5-4-8(14)6-10(9)19-13/h4-6H,7,14H2,1-3H3,(H,15,17)
InChIKeyNXNHLQDWMRARNN-UHFFFAOYSA-N
MW279.37 g/mol
LogP1.23
Rot. Bonds2

About 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide

2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide (PubChem CID 84615505) has the molecular formula C13H17N3O2S and a molecular weight of 279.37 g/mol. Its IUPAC name is 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
PubChem CID84615505
Molecular FormulaC13H17N3O2S
Molecular Weight279.37 g/mol
Exact Mass279.10
IUPAC Name2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
SMILESCNC(=O)CN1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C13H17N3O2S/c1-13(2)12(18)16(7-11(17)15-3)9-5-4-8(14)6-10(9)19-13/h4-6H,7,14H2,1-3H3,(H,15,17)
InChIKeyNXNHLQDWMRARNN-UHFFFAOYSA-N
XLogP1.23
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.37
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one
CID 84615500
7-amino-2,2-dimethyl-4-prop-2-ynyl-1,4-benzothiazin-3-one
CID 84615511
7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one
CID 84615507
7-amino-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615499
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615491
3-(7-amino-2-ethyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 84615485
2-(7-amino-3-oxo-1,4-benzoxazin-4-yl)-N-methylacetamide
CID 62987008
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)acetamide
CID 84614916
2-[7-amino-2-[(4-methoxyphenyl)methyl]-3-oxo-1,4-benzothiazin-4-yl]-N-hydroxyacetamide
CID 21303121
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)-N-cyclopentylacetamide
CID 28815931
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
CID 84616055

Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide?
The IUPAC name of 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide (CID 84615505) is 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide.
What is the SMILES notation for 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide?
The canonical SMILES for 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide is CNC(=O)CN1C(=O)C(C)(C)Sc2cc(N)ccc21.
What is the InChIKey of 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide?
The InChIKey is NXNHLQDWMRARNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2S/c1-13(2)12(18)16(7-11(17)15-3)9-5-4-8(14)6-10(9)19-13/h4-6H,7,14H2,1-3H3,(H,15,17).
What are the key properties of 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide?
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide has a molecular weight of 279.37 g/mol, XLogP of 1.23, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide is sourced from PubChem (CID 84615505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).