1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine

C13H18N2OS — CID 70067217

IUPAC1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine
SMILESCCCCCNN1C=Cc2ccccc2S1=O
InChIInChI=1S/C13H18N2OS/c1-2-3-6-10-14-15-11-9-12-7-4-5-8-13(12)17(15)16/h4-5,7-9,11,14H,2-3,6,10H2,1H3
InChIKeyDHNPMVALGQZJSC-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.69
Rot. Bonds5

About 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine

1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine (PubChem CID 70067217) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine.

Molecular Properties

Compound Name1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine
PubChem CID70067217
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine
SMILESCCCCCNN1C=Cc2ccccc2S1=O
InChIInChI=1S/C13H18N2OS/c1-2-3-6-10-14-15-11-9-12-7-4-5-8-13(12)17(15)16/h4-5,7-9,11,14H,2-3,6,10H2,1H3
InChIKeyDHNPMVALGQZJSC-UHFFFAOYSA-N
XLogP2.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine?
The IUPAC name of 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine (CID 70067217) is 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine.
What is the SMILES notation for 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine?
The canonical SMILES for 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine is CCCCCNN1C=Cc2ccccc2S1=O.
What is the InChIKey of 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine?
The InChIKey is DHNPMVALGQZJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-2-3-6-10-14-15-11-9-12-7-4-5-8-13(12)17(15)16/h4-5,7-9,11,14H,2-3,6,10H2,1H3.
What are the key properties of 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine?
1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine has a molecular weight of 250.37 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-pentyl-1λ4,2-benzothiazin-2-amine is sourced from PubChem (CID 70067217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).