2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide

C22H20N4O2S — CID 78792656

IUPAC2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)N(Cc3ccncc3)Cc3cccnc3)cc2NC1=O
InChIInChI=1S/C22H20N4O2S/c1-15-21(27)25-19-11-18(4-5-20(19)29-15)22(28)26(13-16-6-9-23-10-7-16)14-17-3-2-8-24-12-17/h2-12,15H,13-14H2,1H3,(H,25,27)
InChIKeyLIGLRPXUTNOTMB-UHFFFAOYSA-N
MW404.50 g/mol
LogP3.75
Rot. Bonds5

About 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide

2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide (PubChem CID 78792656) has the molecular formula C22H20N4O2S and a molecular weight of 404.50 g/mol. Its IUPAC name is 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide.

Molecular Properties

Compound Name2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
PubChem CID78792656
Molecular FormulaC22H20N4O2S
Molecular Weight404.50 g/mol
Exact Mass404.13
IUPAC Name2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide
SMILESCC1Sc2ccc(C(=O)N(Cc3ccncc3)Cc3cccnc3)cc2NC1=O
InChIInChI=1S/C22H20N4O2S/c1-15-21(27)25-19-11-18(4-5-20(19)29-15)22(28)26(13-16-6-9-23-10-7-16)14-17-3-2-8-24-12-17/h2-12,15H,13-14H2,1H3,(H,25,27)
InChIKeyLIGLRPXUTNOTMB-UHFFFAOYSA-N
XLogP3.75
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide with MolForge

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Related Compounds

2-methyl-3-oxo-N-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-4H-1,4-benzothiazine-6-carboxamide
CID 47076374
4-methylsulfanyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)benzamide
CID 78792775
N-ethyl-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 134023523
N-[(4-ethoxyphenyl)methyl]-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 51156898
1-tert-butyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)pyrazole-4-carboxamide
CID 56789484
N-[2-methyl-5-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)carbamoyl]phenyl]furan-2-carboxamide
CID 78792765
N-(1,3-benzothiazol-2-ylmethyl)-N,2-dimethyl-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 18117537
N,2-dimethyl-3-oxo-N-(1-phenylethyl)-4H-1,4-benzothiazine-6-carboxamide
CID 51188160
N-[(4-ethylphenyl)methyl]-2-oxo-N-(pyridin-3-ylmethyl)-1H-pyridine-4-carboxamide
CID 75426702
3,4-dichloro-N-[2-oxo-2-[pyridin-3-ylmethyl(pyridin-4-ylmethyl)amino]ethyl]benzamide
CID 78813743
3-methyl-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)thiophene-2-carboxamide
CID 86977437
N',N',2-trimethyl-3-oxo-4H-1,4-benzothiazine-6-carbohydrazide
CID 116847999

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The IUPAC name of 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide (CID 78792656) is 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide.
What is the SMILES notation for 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The canonical SMILES for 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide is CC1Sc2ccc(C(=O)N(Cc3ccncc3)Cc3cccnc3)cc2NC1=O.
What is the InChIKey of 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
The InChIKey is LIGLRPXUTNOTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2S/c1-15-21(27)25-19-11-18(4-5-20(19)29-15)22(28)26(13-16-6-9-23-10-7-16)14-17-3-2-8-24-12-17/h2-12,15H,13-14H2,1H3,(H,25,27).
What are the key properties of 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide?
2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide has a molecular weight of 404.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-oxo-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)-4H-1,4-benzothiazine-6-carboxamide is sourced from PubChem (CID 78792656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).