6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one

C13H17N3OS — CID 115207285

IUPAC6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(NCC3CNC3)cc2NC1=O
InChIInChI=1S/C13H17N3OS/c1-8-13(17)16-11-4-10(2-3-12(11)18-8)15-7-9-5-14-6-9/h2-4,8-9,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyBDUJFPKZNRLUJB-UHFFFAOYSA-N
MW263.37 g/mol
LogP1.75
Rot. Bonds3

About 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one

6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one (PubChem CID 115207285) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one
PubChem CID115207285
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one
SMILESCC1Sc2ccc(NCC3CNC3)cc2NC1=O
InChIInChI=1S/C13H17N3OS/c1-8-13(17)16-11-4-10(2-3-12(11)18-8)15-7-9-5-14-6-9/h2-4,8-9,14-15H,5-7H2,1H3,(H,16,17)
InChIKeyBDUJFPKZNRLUJB-UHFFFAOYSA-N
XLogP1.75
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(3-amino-2-methylpropyl)amino]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115198294
2-amino-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 82499331
N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamoyl bromide
CID 115193305
N-[(4-hydroxypyrrolidin-3-yl)methyl]-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 120946907
6-(azetidin-3-ylmethylamino)-4H-1,4-benzoxazin-3-one
CID 115207268
N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)-1,3-thiazolidine-4-carboxamide
CID 110793157
6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 82480963
1-methyl-3-[(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)methyl]urea
CID 115169162
6-[(hydrazinylmethylamino)methyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115260828
benzyl N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)carbamate
CID 110778827
2-chloro-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)benzamide
CID 110778816
3-methyl-N-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)benzenesulfonamide
CID 110778857

Frequently Asked Questions

What is the IUPAC name of 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one (CID 115207285) is 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one is CC1Sc2ccc(NCC3CNC3)cc2NC1=O.
What is the InChIKey of 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one?
The InChIKey is BDUJFPKZNRLUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-8-13(17)16-11-4-10(2-3-12(11)18-8)15-7-9-5-14-6-9/h2-4,8-9,14-15H,5-7H2,1H3,(H,16,17).
What are the key properties of 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one?
6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one has a molecular weight of 263.37 g/mol, XLogP of 1.75, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(azetidin-3-ylmethylamino)-2-methyl-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 115207285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).