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

C27H24N4O2S — CID 66829584

IUPAC4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile
SMILESN#Cc1ccc(C(Cc2cccnc2N2CCS(O)(O)c3ccccc32)c2cccnc2)cc1
InChIInChI=1S/C27H24N4O2S/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31/h1-14,19,24,32-33H,15-17H2
InChIKeyMCJUHICNRUYVDJ-UHFFFAOYSA-N
MW468.58 g/mol
LogP5.98
Rot. Bonds5

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

4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile (PubChem CID 66829584) has the molecular formula C27H24N4O2S and a molecular weight of 468.58 g/mol. Its IUPAC name is 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile
PubChem CID66829584
Molecular FormulaC27H24N4O2S
Molecular Weight468.58 g/mol
Exact Mass468.16
IUPAC Name4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile
SMILESN#Cc1ccc(C(Cc2cccnc2N2CCS(O)(O)c3ccccc32)c2cccnc2)cc1
InChIInChI=1S/C27H24N4O2S/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31/h1-14,19,24,32-33H,15-17H2
InChIKeyMCJUHICNRUYVDJ-UHFFFAOYSA-N
XLogP5.98
TPSA93.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.58
LogP ≤ 55.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile?
The IUPAC name of 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile (CID 66829584) is 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile.
What is the SMILES notation for 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile?
The canonical SMILES for 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile is N#Cc1ccc(C(Cc2cccnc2N2CCS(O)(O)c3ccccc32)c2cccnc2)cc1.
What is the InChIKey of 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile?
The InChIKey is MCJUHICNRUYVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S/c28-18-20-9-11-21(12-10-20)24(23-6-3-13-29-19-23)17-22-5-4-14-30-27(22)31-15-16-34(32,33)26-8-2-1-7-25(26)31/h1-14,19,24,32-33H,15-17H2.
What are the key properties of 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile?
4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile has a molecular weight of 468.58 g/mol, XLogP of 5.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(1,1-dihydroxy-2,3-dihydro-1λ4,4-benzothiazin-4-yl)-3-pyridinyl]-1-pyridin-3-ylethyl]benzonitrile is sourced from PubChem (CID 66829584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).