3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile

C26H21N5O2S — CID 59138880

IUPAC3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile
SMILESN#Cc1cccc(N(Cc2cccnc2N2CCS(=O)(=O)c3ccccc32)c2cccnc2)c1
InChIInChI=1S/C26H21N5O2S/c27-17-20-6-3-8-22(16-20)31(23-9-5-12-28-18-23)19-21-7-4-13-29-26(21)30-14-15-34(32,33)25-11-2-1-10-24(25)30/h1-13,16,18H,14-15,19H2
InChIKeyVNKQRSNGQVATJD-UHFFFAOYSA-N
MW467.55 g/mol
LogP4.61
Rot. Bonds5

About 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile

3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile (PubChem CID 59138880) has the molecular formula C26H21N5O2S and a molecular weight of 467.55 g/mol. Its IUPAC name is 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile
PubChem CID59138880
Molecular FormulaC26H21N5O2S
Molecular Weight467.55 g/mol
Exact Mass467.14
IUPAC Name3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile
SMILESN#Cc1cccc(N(Cc2cccnc2N2CCS(=O)(=O)c3ccccc32)c2cccnc2)c1
InChIInChI=1S/C26H21N5O2S/c27-17-20-6-3-8-22(16-20)31(23-9-5-12-28-18-23)19-21-7-4-13-29-26(21)30-14-15-34(32,33)25-11-2-1-10-24(25)30/h1-13,16,18H,14-15,19H2
InChIKeyVNKQRSNGQVATJD-UHFFFAOYSA-N
XLogP4.61
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.55
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile?
The IUPAC name of 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile (CID 59138880) is 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile.
What is the SMILES notation for 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile?
The canonical SMILES for 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile is N#Cc1cccc(N(Cc2cccnc2N2CCS(=O)(=O)c3ccccc32)c2cccnc2)c1.
What is the InChIKey of 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile?
The InChIKey is VNKQRSNGQVATJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2S/c27-17-20-6-3-8-22(16-20)31(23-9-5-12-28-18-23)19-21-7-4-13-29-26(21)30-14-15-34(32,33)25-11-2-1-10-24(25)30/h1-13,16,18H,14-15,19H2.
What are the key properties of 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile?
3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile has a molecular weight of 467.55 g/mol, XLogP of 4.61, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,1-dioxo-2,3-dihydro-1λ6,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile is sourced from PubChem (CID 59138880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).