3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

C15H22N2OS — CID 61260770

IUPAC3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESCC(C)(C)NCCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-15(2,3)16-9-8-14(18)17-10-11-19-13-7-5-4-6-12(13)17/h4-7,16H,8-11H2,1-3H3
InChIKeyBOCHKRJYWZYWMQ-UHFFFAOYSA-N
MW278.42 g/mol
LogP2.90
Rot. Bonds3

About 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one

3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (PubChem CID 61260770) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.

Molecular Properties

Compound Name3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
PubChem CID61260770
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one
SMILESCC(C)(C)NCCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H22N2OS/c1-15(2,3)16-9-8-14(18)17-10-11-19-13-7-5-4-6-12(13)17/h4-7,16H,8-11H2,1-3H3
InChIKeyBOCHKRJYWZYWMQ-UHFFFAOYSA-N
XLogP2.90
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-hydroxyethanone
CID 16769847
6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
CID 61260595
3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one
CID 113307633
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(1-methylpyrazol-3-yl)-4-oxobutanamide
CID 75369991
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(2,2-diphenylethyl)-4-oxobutanamide
CID 56563338
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-piperidin-4-yloxypropan-1-one
CID 63902973
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 122156323
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-methyl-3-(methylamino)propan-1-one
CID 79202862
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
4-(2,3-dihydro-1,4-benzothiazin-4-yl)-N-(4,5-dimethoxy-2-methylphenyl)-4-oxobutanamide
CID 56559593

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The IUPAC name of 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one (CID 61260770) is 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one.
What is the SMILES notation for 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The canonical SMILES for 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is CC(C)(C)NCCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
The InChIKey is BOCHKRJYWZYWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-15(2,3)16-9-8-14(18)17-10-11-19-13-7-5-4-6-12(13)17/h4-7,16H,8-11H2,1-3H3.
What are the key properties of 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one?
3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one has a molecular weight of 278.42 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-1-(2,3-dihydro-1,4-benzothiazin-4-yl)propan-1-one is sourced from PubChem (CID 61260770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).