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

C16H22N2OS — CID 61036887

IUPAC1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one
SMILESNc1ccc2c(c1)N(C(=O)CCC1CCCC1)CCS2
InChIInChI=1S/C16H22N2OS/c17-13-6-7-15-14(11-13)18(9-10-20-15)16(19)8-5-12-3-1-2-4-12/h6-7,11-12H,1-5,8-10,17H2
InChIKeyYTNCHLSQZFTJOS-UHFFFAOYSA-N
MW290.43 g/mol
LogP3.68
Rot. Bonds3

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

1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one (PubChem CID 61036887) has the molecular formula C16H22N2OS and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one.

Molecular Properties

Compound Name1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one
PubChem CID61036887
Molecular FormulaC16H22N2OS
Molecular Weight290.43 g/mol
Exact Mass290.15
IUPAC Name1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one
SMILESNc1ccc2c(c1)N(C(=O)CCC1CCCC1)CCS2
InChIInChI=1S/C16H22N2OS/c17-13-6-7-15-14(11-13)18(9-10-20-15)16(19)8-5-12-3-1-2-4-12/h6-7,11-12H,1-5,8-10,17H2
InChIKeyYTNCHLSQZFTJOS-UHFFFAOYSA-N
XLogP3.68
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 53.68
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

1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-(2-methylphenyl)ethanone
CID 61038021
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(2,2-dimethylcyclohexyl)methanone
CID 107174857
tert-butyl 6-amino-2,3-dihydro-1,4-benzothiazine-4-carboxylate
CID 61038495
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-2-propylpentan-1-one
CID 82985269
2-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-1-pyrrolidin-1-ylethanone
CID 54904934
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-thiophen-2-ylmethanone
CID 54905303
1-(5-amino-2,3,4,5-tetrahydro-1-benzazepin-1-yl)-3-cyclopentylpropan-1-one
CID 114335687
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(5-bromothiophen-3-yl)methanone
CID 107959412
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-pyridazin-4-ylmethanone
CID 104669192
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-(1,4-dioxan-2-yl)methanone
CID 55120091
(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-[5-(methoxymethyl)-1,2-oxazol-3-yl]methanone
CID 66157319
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886

Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one?
The IUPAC name of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one (CID 61036887) is 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one.
What is the SMILES notation for 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one?
The canonical SMILES for 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one is Nc1ccc2c(c1)N(C(=O)CCC1CCCC1)CCS2.
What is the InChIKey of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one?
The InChIKey is YTNCHLSQZFTJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2OS/c17-13-6-7-15-14(11-13)18(9-10-20-15)16(19)8-5-12-3-1-2-4-12/h6-7,11-12H,1-5,8-10,17H2.
What are the key properties of 1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one?
1-(6-amino-2,3-dihydro-1,4-benzothiazin-4-yl)-3-cyclopentylpropan-1-one has a molecular weight of 290.43 g/mol, XLogP of 3.68, 3 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)-3-cyclopentylpropan-1-one is sourced from PubChem (CID 61036887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).