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'}

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Related Compounds

N-benzyl-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 2802738
N-hydroxy-2-[4-(3-methylbutyl)-3-oxo-1,4-benzothiazin-2-yl]acetamide
CID 11301293
2-[4-(2-Cyclohexyl-ethyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl]-N-hydroxy-acetamide
CID 44283282
2-(4-Cyclohexylmethyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-hydroxy-acetamide
CID 44283284
2-(4-Benzyl-3-oxo-3,4-dihydro-2H-benzo[1,4]thiazin-2-yl)-N-hydroxy-acetamide
CID 44283367
N-hydroxy-2-[4-(4-methylpentyl)-3-oxo-1,4-benzothiazin-2-yl]acetamide
CID 44283368
6-amino-3,4-dihydro-2H-1,4-benzothiazin-3-one
CID 686901
2-(2-ethyl-3-oxo-2,3-dihydro-4H-1,4-benzothiazin-4-yl)-N-(3-methylbutyl)acetamide
CID 3237413
N-(2-cyclohex-1-en-1-ylethyl)-N'-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-yl)urea
CID 3242423
N-[3-(diethylamino)propyl]-2-(3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
CID 3244815
1-(3-Methylbutyl)-3-(4-methyl-3-oxo-1,4-benzothiazin-6-yl)urea
CID 9550063
1-(4-Ethylphenyl)-3-(4-methyl-3-oxo-3,4-dihydro-2H-1,4-benzothiazin-6-YL)urea
CID 9551332

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).