6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one

C13H18N2O2S — CID 116861466

IUPAC6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(C(N)CCCO)cc2NC1=O
InChIInChI=1S/C13H18N2O2S/c1-8-13(17)15-11-7-9(4-5-12(11)18-8)10(14)3-2-6-16/h4-5,7-8,10,16H,2-3,6,14H2,1H3,(H,15,17)
InChIKeyDMCATRFELVMJKD-UHFFFAOYSA-N
MW266.37 g/mol
LogP1.89
Rot. Bonds4

About 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one

6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 116861466) has the molecular formula C13H18N2O2S and a molecular weight of 266.37 g/mol. Its IUPAC name is 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID116861466
Molecular FormulaC13H18N2O2S
Molecular Weight266.37 g/mol
Exact Mass266.11
IUPAC Name6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(C(N)CCCO)cc2NC1=O
InChIInChI=1S/C13H18N2O2S/c1-8-13(17)15-11-7-9(4-5-12(11)18-8)10(14)3-2-6-16/h4-5,7-8,10,16H,2-3,6,14H2,1H3,(H,15,17)
InChIKeyDMCATRFELVMJKD-UHFFFAOYSA-N
XLogP1.89
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116937588
4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 116940047
6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116948439
2-(methylamino)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetic acid
CID 82487029
7-(1-hydroxybutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116994582
6-[2-(hydroxymethyl)butyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116930804
6-(3-amino-2-methylpropyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116924753
6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 82480963
ethyl 2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetate
CID 116932089
2-amino-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 82499331
4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 82479571
N-[(2S)-1-aminopropan-2-yl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide;hydrochloride
CID 120508598

Frequently Asked Questions

What is the IUPAC name of 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one (CID 116861466) is 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(C(N)CCCO)cc2NC1=O.
What is the InChIKey of 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is DMCATRFELVMJKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2S/c1-8-13(17)15-11-7-9(4-5-12(11)18-8)10(14)3-2-6-16/h4-5,7-8,10,16H,2-3,6,14H2,1H3,(H,15,17).
What are the key properties of 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one?
6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 266.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 116861466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).