4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile

C13H15N3OS — CID 116940047

IUPAC4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
SMILESCC1Sc2ccc(C(N)CCC#N)cc2NC1=O
InChIInChI=1S/C13H15N3OS/c1-8-13(17)16-11-7-9(4-5-12(11)18-8)10(15)3-2-6-14/h4-5,7-8,10H,2-3,15H2,1H3,(H,16,17)
InChIKeyOSQMMRDWFWWMMP-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.42
Rot. Bonds3

About 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile

4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile (PubChem CID 116940047) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile.

Molecular Properties

Compound Name4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
PubChem CID116940047
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
SMILESCC1Sc2ccc(C(N)CCC#N)cc2NC1=O
InChIInChI=1S/C13H15N3OS/c1-8-13(17)16-11-7-9(4-5-12(11)18-8)10(15)3-2-6-14/h4-5,7-8,10H,2-3,15H2,1H3,(H,16,17)
InChIKeyOSQMMRDWFWWMMP-UHFFFAOYSA-N
XLogP2.42
TPSA78.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-(1-amino-4-hydroxybutyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116861466
6-(1-amino-2-chloroethyl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 116937588
4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile
CID 82479571
6-[3-amino-1-(methylamino)propyl]-2-methyl-4H-1,4-benzothiazin-3-one
CID 116948439
2-(2-methyl-3-oxo-4H-1,4-benzothiazin-7-yl)butanenitrile
CID 116994586
2,2-dimethyl-3-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)propanenitrile
CID 116927683
2-(methylamino)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetic acid
CID 82487029
6-(2-aminobutan-2-yl)-2-methyl-4H-1,4-benzothiazin-3-one
CID 82480963
6-(1-amino-3-chloropropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116937736
N-(2-cyanophenyl)-2-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)acetamide
CID 110771646
6-[(3-amino-2-methylpropyl)amino]-2-methyl-4H-1,4-benzothiazin-3-one
CID 115198294
2-methyl-6-[[methyl(propan-2-yl)amino]methyl]-4H-1,4-benzothiazin-3-one
CID 117044059

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile?
The IUPAC name of 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile (CID 116940047) is 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile.
What is the SMILES notation for 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile?
The canonical SMILES for 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile is CC1Sc2ccc(C(N)CCC#N)cc2NC1=O.
What is the InChIKey of 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile?
The InChIKey is OSQMMRDWFWWMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-8-13(17)16-11-7-9(4-5-12(11)18-8)10(15)3-2-6-14/h4-5,7-8,10H,2-3,15H2,1H3,(H,16,17).
What are the key properties of 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile?
4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile has a molecular weight of 261.35 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-(2-methyl-3-oxo-4H-1,4-benzothiazin-6-yl)butanenitrile is sourced from PubChem (CID 116940047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).