4-octyl-6-(octylamino)-1,4-benzothiazin-3-one

C24H40N2OS — CID 10949499

IUPAC4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
SMILESCCCCCCCCNc1ccc2c(c1)N(CCCCCCCC)C(=O)CS2
InChIInChI=1S/C24H40N2OS/c1-3-5-7-9-11-13-17-25-21-15-16-23-22(19-21)26(24(27)20-28-23)18-14-12-10-8-6-4-2/h15-16,19,25H,3-14,17-18,20H2,1-2H3
InChIKeyPCNIJPPHQVZHEX-UHFFFAOYSA-N
MW404.66 g/mol
LogP7.26
Rot. Bonds15

About 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one

4-octyl-6-(octylamino)-1,4-benzothiazin-3-one (PubChem CID 10949499) has the molecular formula C24H40N2OS and a molecular weight of 404.66 g/mol. Its IUPAC name is 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
PubChem CID10949499
Molecular FormulaC24H40N2OS
Molecular Weight404.66 g/mol
Exact Mass404.29
IUPAC Name4-octyl-6-(octylamino)-1,4-benzothiazin-3-one
SMILESCCCCCCCCNc1ccc2c(c1)N(CCCCCCCC)C(=O)CS2
InChIInChI=1S/C24H40N2OS/c1-3-5-7-9-11-13-17-25-21-15-16-23-22(19-21)26(24(27)20-28-23)18-14-12-10-8-6-4-2/h15-16,19,25H,3-14,17-18,20H2,1-2H3
InChIKeyPCNIJPPHQVZHEX-UHFFFAOYSA-N
XLogP7.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.66
LogP ≤ 57.26
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

ethyl 3-oxo-4-pentyl-1,4-benzothiazine-6-carboxylate
CID 10757135
6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
N-(diaminomethylidene)-3-oxo-4-pentyl-1,4-benzothiazine-6-carboxamide
CID 10543700
4-(2-aminoethyl)-6-(methylamino)-1,4-benzothiazin-3-one
CID 115195267
2-[6-(dipropylsulfamoyl)-3-oxo-1,4-benzothiazin-4-yl]-N-heptylacetamide
CID 46372472
N-butyl-N-(4-octyl-3-oxo-1,4-benzothiazin-6-yl)benzamide
CID 11080916
methyl 4-(6-formyl-3-oxo-1,4-benzothiazin-4-yl)butanoate
CID 84616153
5-(heptylamino)-2-methylisoindole-1,3-dione
CID 14911571
6-amino-4-(3-chloropropyl)-1,4-benzothiazin-3-one
CID 115215433
N,1-dipentyl-2,3-dihydroindol-6-amine
CID 70410805
3-octyl-2-sulfanylidene-1,3-thiazolidin-4-one
CID 13321106

Frequently Asked Questions

What is the IUPAC name of 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one?
The IUPAC name of 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one (CID 10949499) is 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one.
What is the SMILES notation for 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one?
The canonical SMILES for 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one is CCCCCCCCNc1ccc2c(c1)N(CCCCCCCC)C(=O)CS2.
What is the InChIKey of 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one?
The InChIKey is PCNIJPPHQVZHEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H40N2OS/c1-3-5-7-9-11-13-17-25-21-15-16-23-22(19-21)26(24(27)20-28-23)18-14-12-10-8-6-4-2/h15-16,19,25H,3-14,17-18,20H2,1-2H3.
What are the key properties of 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one?
4-octyl-6-(octylamino)-1,4-benzothiazin-3-one has a molecular weight of 404.66 g/mol, XLogP of 7.26, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-octyl-6-(octylamino)-1,4-benzothiazin-3-one is sourced from PubChem (CID 10949499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).