7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one

C14H20N2OS — CID 84615500

IUPAC7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one
SMILESCC(C)CN1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C14H20N2OS/c1-9(2)8-16-11-6-5-10(15)7-12(11)18-14(3,4)13(16)17/h5-7,9H,8,15H2,1-4H3
InChIKeyXGSGGZQABDXYBI-UHFFFAOYSA-N
MW264.39 g/mol
LogP3.14
Rot. Bonds2

About 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one

7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one (PubChem CID 84615500) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one
PubChem CID84615500
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one
SMILESCC(C)CN1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C14H20N2OS/c1-9(2)8-16-11-6-5-10(15)7-12(11)18-14(3,4)13(16)17/h5-7,9H,8,15H2,1-4H3
InChIKeyXGSGGZQABDXYBI-UHFFFAOYSA-N
XLogP3.14
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
CID 84615505
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
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
CID 84616055
1-ethyl-7-hydroxy-3,3-dimethyl-5-(2-methylpropyl)-1,5-benzodiazepine-2,4-dione
CID 50943222
7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one
CID 84615606
3,3-dimethyl-1-(2-methylpropyl)-2,4-dioxo-5H-1,5-benzodiazepine-7-carbonitrile
CID 66961020
7-bromo-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615700

Frequently Asked Questions

What is the IUPAC name of 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one?
The IUPAC name of 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one (CID 84615500) is 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one?
The canonical SMILES for 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one is CC(C)CN1C(=O)C(C)(C)Sc2cc(N)ccc21.
What is the InChIKey of 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one?
The InChIKey is XGSGGZQABDXYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9(2)8-16-11-6-5-10(15)7-12(11)18-14(3,4)13(16)17/h5-7,9H,8,15H2,1-4H3.
What are the key properties of 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one?
7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one has a molecular weight of 264.39 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2,2-dimethyl-4-(2-methylpropyl)-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).