1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one

C16H24N2OS — CID 82985269

IUPAC1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C16H24N2OS/c1-3-5-12(6-4-2)16(19)18-9-10-20-15-8-7-13(17)11-14(15)18/h7-8,11-12H,3-6,9-10,17H2,1-2H3
InChIKeyBVHKLOPWIOSHCD-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.92
Rot. Bonds5

About 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one

1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one (PubChem CID 82985269) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one.

Molecular Properties

Compound Name1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
PubChem CID82985269
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC Name1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
SMILESCCCC(CCC)C(=O)N1CCSc2ccc(N)cc21
InChIInChI=1S/C16H24N2OS/c1-3-5-12(6-4-2)16(19)18-9-10-20-15-8-7-13(17)11-14(15)18/h7-8,11-12H,3-6,9-10,17H2,1-2H3
InChIKeyBVHKLOPWIOSHCD-UHFFFAOYSA-N
XLogP3.92
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-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 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one?
The IUPAC name of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one (CID 82985269) is 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one.
What is the SMILES notation for 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one?
The canonical SMILES for 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one is CCCC(CCC)C(=O)N1CCSc2ccc(N)cc21.
What is the InChIKey of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one?
The InChIKey is BVHKLOPWIOSHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-3-5-12(6-4-2)16(19)18-9-10-20-15-8-7-13(17)11-14(15)18/h7-8,11-12H,3-6,9-10,17H2,1-2H3.
What are the key properties of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one?
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one has a molecular weight of 292.45 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one is sourced from PubChem (CID 82985269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).