6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one

C13H19N3OS — CID 115203617

IUPAC6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one
SMILESCC(N)CCCNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H19N3OS/c1-9(14)3-2-6-15-10-4-5-12-11(7-10)16-13(17)8-18-12/h4-5,7,9,15H,2-3,6,8,14H2,1H3,(H,16,17)
InChIKeyIRRPNPZPKVOFMO-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.27
Rot. Bonds5

About 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one

6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one (PubChem CID 115203617) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one
PubChem CID115203617
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one
SMILESCC(N)CCCNc1ccc2c(c1)NC(=O)CS2
InChIInChI=1S/C13H19N3OS/c1-9(14)3-2-6-15-10-4-5-12-11(7-10)16-13(17)8-18-12/h4-5,7,9,15H,2-3,6,8,14H2,1H3,(H,16,17)
InChIKeyIRRPNPZPKVOFMO-UHFFFAOYSA-N
XLogP2.27
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(octylamino)-4H-1,4-benzothiazin-3-one
CID 43723115
6-(hexylamino)-4H-1,4-benzothiazin-3-one
CID 43229078
6-[(4-amino-2-methylbutyl)amino]-4H-1,4-benzothiazin-3-one
CID 115202348
6-(ethylamino)-4H-1,4-benzothiazin-3-one
CID 43229079
6-(sulfanylmethylamino)-4H-1,4-benzothiazin-3-one
CID 115227650
6-(1,4-diaminopentyl)-4H-1,4-benzothiazin-3-one
CID 116934368
6-(1-aminopropan-2-ylamino)-4H-1,4-benzothiazin-3-one
CID 103388562
6-(prop-2-ynylamino)-4H-1,4-benzothiazin-3-one
CID 60680899
6-[2-(cyclopropylamino)ethylamino]-4H-1,4-benzothiazin-3-one
CID 115206766
6-[(3,5-difluorophenyl)methylamino]-4H-1,4-benzothiazin-3-one
CID 103851322
6-[(3-hydroxy-2,2-dimethylpropyl)amino]-4H-1,4-benzothiazin-3-one
CID 81411832
6-[(2-aminopropylamino)methyl]-4H-1,4-benzothiazin-3-one
CID 115196564

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one (CID 115203617) is 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one is CC(N)CCCNc1ccc2c(c1)NC(=O)CS2.
What is the InChIKey of 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one?
The InChIKey is IRRPNPZPKVOFMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-9(14)3-2-6-15-10-4-5-12-11(7-10)16-13(17)8-18-12/h4-5,7,9,15H,2-3,6,8,14H2,1H3,(H,16,17).
What are the key properties of 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one?
6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one has a molecular weight of 265.38 g/mol, XLogP of 2.27, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminopentylamino)-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115203617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).