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

C13H18N2OS — CID 113307633

IUPAC3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)N1CCSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-13(2,9-14)12(16)15-7-8-17-11-6-4-3-5-10(11)15/h3-6H,7-9,14H2,1-2H3
InChIKeyAPACFGDFPDYJEC-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.11
Rot. Bonds2

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

3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one (PubChem CID 113307633) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one
PubChem CID113307633
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(CN)C(=O)N1CCSc2ccccc21
InChIInChI=1S/C13H18N2OS/c1-13(2,9-14)12(16)15-7-8-17-11-6-4-3-5-10(11)15/h3-6H,7-9,14H2,1-2H3
InChIKeyAPACFGDFPDYJEC-UHFFFAOYSA-N
XLogP2.11
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 79814596
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
CID 61260770
(4-tert-butylphenyl)-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 51065210
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-(4-fluorophenoxy)-2-methylpropan-1-one
CID 78791813
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-ethylbutan-1-one
CID 110713052
[1-(aminomethyl)cyclobutyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 113311670
[4-(aminomethyl)phenyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61260592
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
ethyl 2-(2,3-dihydro-1,4-benzothiazine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20907169

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one (CID 113307633) is 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one is CC(C)(CN)C(=O)N1CCSc2ccccc21.
What is the InChIKey of 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one?
The InChIKey is APACFGDFPDYJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-13(2,9-14)12(16)15-7-8-17-11-6-4-3-5-10(11)15/h3-6H,7-9,14H2,1-2H3.
What are the key properties of 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one?
3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one has a molecular weight of 250.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 113307633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).