3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile

C26H23N5O2S — CID 67007977

IUPAC3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile
SMILESN#Cc1cccc(N(Cc2cccnc2N2CCS(O)(O)c3ccccc32)c2cccnc2)c1
InChIInChI=1S/C26H23N5O2S/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/h1-13,16,18,32-33H,14-15,19H2
InChIKeyVBSPTSDEZFTTPV-UHFFFAOYSA-N
MW469.57 g/mol
LogP5.95
Rot. Bonds5

About 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile

3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile (PubChem CID 67007977) has the molecular formula C26H23N5O2S and a molecular weight of 469.57 g/mol. Its IUPAC name is 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile.

Molecular Properties

Compound Name3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile
PubChem CID67007977
Molecular FormulaC26H23N5O2S
Molecular Weight469.57 g/mol
Exact Mass469.16
IUPAC Name3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile
SMILESN#Cc1cccc(N(Cc2cccnc2N2CCS(O)(O)c3ccccc32)c2cccnc2)c1
InChIInChI=1S/C26H23N5O2S/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/h1-13,16,18,32-33H,14-15,19H2
InChIKeyVBSPTSDEZFTTPV-UHFFFAOYSA-N
XLogP5.95
TPSA96.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.57
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile?
The IUPAC name of 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile (CID 67007977) is 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile.
What is the SMILES notation for 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile?
The canonical SMILES for 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-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-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile?
The InChIKey is VBSPTSDEZFTTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O2S/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/h1-13,16,18,32-33H,14-15,19H2.
What are the key properties of 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile?
3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile has a molecular weight of 469.57 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]methyl-pyridin-3-ylamino]benzonitrile is sourced from PubChem (CID 67007977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).