7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one

C14H21N3OS — CID 84615507

IUPAC7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one
SMILESCN(C)CCN1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C14H21N3OS/c1-14(2)13(18)17(8-7-16(3)4)11-6-5-10(15)9-12(11)19-14/h5-6,9H,7-8,15H2,1-4H3
InChIKeyBGUDKGNMAJLEGK-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.05
Rot. Bonds3

About 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one

7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one (PubChem CID 84615507) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one
PubChem CID84615507
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one
SMILESCN(C)CCN1C(=O)C(C)(C)Sc2cc(N)ccc21
InChIInChI=1S/C14H21N3OS/c1-14(2)13(18)17(8-7-16(3)4)11-6-5-10(15)9-12(11)19-14/h5-6,9H,7-8,15H2,1-4H3
InChIKeyBGUDKGNMAJLEGK-UHFFFAOYSA-N
XLogP2.05
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
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-2,2,4-trimethyl-1,4-benzothiazin-3-one
CID 84615499
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)-N-methylacetamide
CID 84615505
3-(7-amino-2-ethyl-2-methyl-3-oxo-1,4-benzothiazin-4-yl)propanamide
CID 84615485
2,2-dimethyl-3-oxo-4-propyl-1,4-benzothiazine-7-carbaldehyde
CID 84616055
2-(7-amino-2,2-dimethyl-3-oxo-1,4-benzothiazin-4-yl)propanoic acid
CID 84615491
7-amino-4-[2-(diethylamino)ethyl]-1,4-benzothiazin-3-one
CID 84615606
2,2-dimethyl-7-propanoyl-4-propyl-1,4-benzothiazin-3-one
CID 84615413
4-[2-(dimethylamino)ethyl]-7-hydroxy-2,2-dimethyl-1,4-benzoxazin-3-one
CID 82063735
5-amino-1-[(dimethylamino)methyl]indole-2,3-dione
CID 125478045
5,6-diamino-2-[2-(dimethylamino)ethyl]isoindole-1,3-dione
CID 66686492

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one?
The IUPAC name of 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one (CID 84615507) is 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one.
What is the SMILES notation for 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one?
The canonical SMILES for 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one is CN(C)CCN1C(=O)C(C)(C)Sc2cc(N)ccc21.
What is the InChIKey of 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one?
The InChIKey is BGUDKGNMAJLEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-14(2)13(18)17(8-7-16(3)4)11-6-5-10(15)9-12(11)19-14/h5-6,9H,7-8,15H2,1-4H3.
What are the key properties of 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one?
7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one has a molecular weight of 279.41 g/mol, XLogP of 2.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-[2-(dimethylamino)ethyl]-2,2-dimethyl-1,4-benzothiazin-3-one is sourced from PubChem (CID 84615507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).