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

C15H22N2OS — CID 61260595

IUPAC7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
SMILESNCCCCCCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H22N2OS/c16-10-6-2-1-3-9-15(18)17-11-12-19-14-8-5-4-7-13(14)17/h4-5,7-8H,1-3,6,9-12,16H2
InChIKeyVKIUJFWRPOQVFT-UHFFFAOYSA-N
MW278.42 g/mol
LogP3.03
Rot. Bonds6

About 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one

7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one (PubChem CID 61260595) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one.

Molecular Properties

Compound Name7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
PubChem CID61260595
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one
SMILESNCCCCCCC(=O)N1CCSc2ccccc21
InChIInChI=1S/C15H22N2OS/c16-10-6-2-1-3-9-15(18)17-11-12-19-14-8-5-4-7-13(14)17/h4-5,7-8H,1-3,6,9-12,16H2
InChIKeyVKIUJFWRPOQVFT-UHFFFAOYSA-N
XLogP3.03
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(2,3-dihydro-1,4-benzothiazin-4-yl)-6-oxohexanoic acid
CID 43579785
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
2-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethoxy]acetic acid
CID 61328223
[1-(aminomethyl)cyclobutyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 113311670
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-3-piperidin-4-yloxypropan-1-one
CID 63902973
2-[[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl]-methylamino]acetic acid
CID 43442529
3-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)-2,2-dimethylpropan-1-one
CID 113307633
1-(4-benzylpiperazin-1-yl)-4-(2,3-dihydro-1,4-benzothiazin-4-yl)butane-1,4-dione
CID 56560542
[2-(2,3-dihydro-1,4-benzothiazin-4-yl)-2-oxoethyl] 2,6-dichlorobenzoate
CID 16523225
1-(2,3-dihydro-1,4-benzothiazin-4-yl)-4-[4-(2-hydroxybenzoyl)piperazin-1-yl]butane-1,4-dione
CID 56566793
[4-(aminomethyl)phenyl]-(2,3-dihydro-1,4-benzothiazin-4-yl)methanone
CID 61260592

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one?
The IUPAC name of 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one (CID 61260595) is 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one.
What is the SMILES notation for 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one?
The canonical SMILES for 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one is NCCCCCCC(=O)N1CCSc2ccccc21.
What is the InChIKey of 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one?
The InChIKey is VKIUJFWRPOQVFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c16-10-6-2-1-3-9-15(18)17-11-12-19-14-8-5-4-7-13(14)17/h4-5,7-8H,1-3,6,9-12,16H2.
What are the key properties of 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one?
7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one has a molecular weight of 278.42 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(2,3-dihydro-1,4-benzothiazin-4-yl)heptan-1-one is sourced from PubChem (CID 61260595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).