N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine

C24H22N5O2S- — CID 59138873

IUPACN-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine
SMILES[O-]S1(O)CCN(c2ncccc2CN(c2cccnc2)c2cccnc2)c2ccccc21
InChIInChI=1S/C24H23N5O2S/c30-32(31)15-14-28(22-9-1-2-10-23(22)32)24-19(6-3-13-27-24)18-29(20-7-4-11-25-16-20)21-8-5-12-26-17-21/h1-13,16-17,30-31H,14-15,18H2/p-1
InChIKeyPZBLEGXPPZDTMS-UHFFFAOYSA-M
MW444.54 g/mol
LogP5.13
Rot. Bonds5

About N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine

N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine (PubChem CID 59138873) has the molecular formula C24H22N5O2S- and a molecular weight of 444.54 g/mol. Its IUPAC name is N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine.

Molecular Properties

Compound NameN-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine
PubChem CID59138873
Molecular FormulaC24H22N5O2S-
Molecular Weight444.54 g/mol
Exact Mass444.15
IUPAC NameN-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine
SMILES[O-]S1(O)CCN(c2ncccc2CN(c2cccnc2)c2cccnc2)c2ccccc21
InChIInChI=1S/C24H23N5O2S/c30-32(31)15-14-28(22-9-1-2-10-23(22)32)24-19(6-3-13-27-24)18-29(20-7-4-11-25-16-20)21-8-5-12-26-17-21/h1-13,16-17,30-31H,14-15,18H2/p-1
InChIKeyPZBLEGXPPZDTMS-UHFFFAOYSA-M
XLogP5.13
TPSA88.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.54
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine?
The IUPAC name of N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine (CID 59138873) is N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine.
What is the SMILES notation for N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine?
The canonical SMILES for N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine is [O-]S1(O)CCN(c2ncccc2CN(c2cccnc2)c2cccnc2)c2ccccc21.
What is the InChIKey of N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine?
The InChIKey is PZBLEGXPPZDTMS-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H23N5O2S/c30-32(31)15-14-28(22-9-1-2-10-23(22)32)24-19(6-3-13-27-24)18-29(20-7-4-11-25-16-20)21-8-5-12-26-17-21/h1-13,16-17,30-31H,14-15,18H2/p-1.
What are the key properties of N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine?
N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine has a molecular weight of 444.54 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1-hydroxy-1-oxido-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine is sourced from PubChem (CID 59138873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).