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

C24H23N5O2S — CID 59138874

IUPACN-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine
SMILESOS1(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
InChIKeyPZBLEGXPPZDTMS-UHFFFAOYSA-N
MW445.55 g/mol
LogP5.47
Rot. Bonds5

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

N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine (PubChem CID 59138874) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine.

Molecular Properties

Compound NameN-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine
PubChem CID59138874
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine
SMILESOS1(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
InChIKeyPZBLEGXPPZDTMS-UHFFFAOYSA-N
XLogP5.47
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.55
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine?
The IUPAC name of N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine (CID 59138874) is N-[[2-(1,1-dihydroxy-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-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine?
The canonical SMILES for N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine is OS1(O)CCN(c2ncccc2CN(c2cccnc2)c2cccnc2)c2ccccc21.
What is the InChIKey of N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine?
The InChIKey is PZBLEGXPPZDTMS-UHFFFAOYSA-N. 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.
What are the key properties of N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine?
N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine has a molecular weight of 445.55 g/mol, XLogP of 5.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl]-N-pyridin-3-ylpyridin-3-amine is sourced from PubChem (CID 59138874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).