6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one

C22H21N7O2S — CID 172876322

IUPAC6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc(CCNCc4ccc5c(c4)NC(=O)CS5)nn3)c2n1
InChIInChI=1S/C22H21N7O2S/c1-31-21-5-3-16-22(26-21)18(7-9-24-16)29-12-15(27-28-29)6-8-23-11-14-2-4-19-17(10-14)25-20(30)13-32-19/h2-5,7,9-10,12,23H,6,8,11,13H2,1H3,(H,25,30)
InChIKeyIFTKOVLUZDBNBQ-UHFFFAOYSA-N
MW447.52 g/mol
LogP2.60
Rot. Bonds7

About 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one

6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one (PubChem CID 172876322) has the molecular formula C22H21N7O2S and a molecular weight of 447.52 g/mol. Its IUPAC name is 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one.

Molecular Properties

Compound Name6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one
PubChem CID172876322
Molecular FormulaC22H21N7O2S
Molecular Weight447.52 g/mol
Exact Mass447.15
IUPAC Name6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one
SMILESCOc1ccc2nccc(-n3cc(CCNCc4ccc5c(c4)NC(=O)CS5)nn3)c2n1
InChIInChI=1S/C22H21N7O2S/c1-31-21-5-3-16-22(26-21)18(7-9-24-16)29-12-15(27-28-29)6-8-23-11-14-2-4-19-17(10-14)25-20(30)13-32-19/h2-5,7,9-10,12,23H,6,8,11,13H2,1H3,(H,25,30)
InChIKeyIFTKOVLUZDBNBQ-UHFFFAOYSA-N
XLogP2.60
TPSA106.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.52
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one?
The IUPAC name of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one (CID 172876322) is 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one.
What is the SMILES notation for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one?
The canonical SMILES for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one is COc1ccc2nccc(-n3cc(CCNCc4ccc5c(c4)NC(=O)CS5)nn3)c2n1.
What is the InChIKey of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one?
The InChIKey is IFTKOVLUZDBNBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2S/c1-31-21-5-3-16-22(26-21)18(7-9-24-16)29-12-15(27-28-29)6-8-23-11-14-2-4-19-17(10-14)25-20(30)13-32-19/h2-5,7,9-10,12,23H,6,8,11,13H2,1H3,(H,25,30).
What are the key properties of 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one?
6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one has a molecular weight of 447.52 g/mol, XLogP of 2.60, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-(6-methoxy-1,5-naphthyridin-4-yl)triazol-4-yl]ethylamino]methyl]-4H-1,4-benzothiazin-3-one is sourced from PubChem (CID 172876322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).