3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile

C27H20N4OS — CID 176993184

IUPAC3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile
SMILESCc1c(Oc2ccc(-c3cccc(C#N)c3)cc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C27H20N4OS/c1-18-25(17-33-27-30-23-7-2-3-8-24(23)31-27)29-14-13-26(18)32-22-11-9-20(10-12-22)21-6-4-5-19(15-21)16-28/h2-15H,17H2,1H3,(H,30,31)
InChIKeyFIQZKFWHXRTVLS-UHFFFAOYSA-N
MW448.55 g/mol
LogP6.89
Rot. Bonds6

About 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile

3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile (PubChem CID 176993184) has the molecular formula C27H20N4OS and a molecular weight of 448.55 g/mol. Its IUPAC name is 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile
PubChem CID176993184
Molecular FormulaC27H20N4OS
Molecular Weight448.55 g/mol
Exact Mass448.14
IUPAC Name3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile
SMILESCc1c(Oc2ccc(-c3cccc(C#N)c3)cc2)ccnc1CSc1nc2ccccc2[nH]1
InChIInChI=1S/C27H20N4OS/c1-18-25(17-33-27-30-23-7-2-3-8-24(23)31-27)29-14-13-26(18)32-22-11-9-20(10-12-22)21-6-4-5-19(15-21)16-28/h2-15H,17H2,1H3,(H,30,31)
InChIKeyFIQZKFWHXRTVLS-UHFFFAOYSA-N
XLogP6.89
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.55
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile?
The IUPAC name of 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile (CID 176993184) is 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile.
What is the SMILES notation for 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile?
The canonical SMILES for 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile is Cc1c(Oc2ccc(-c3cccc(C#N)c3)cc2)ccnc1CSc1nc2ccccc2[nH]1.
What is the InChIKey of 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile?
The InChIKey is FIQZKFWHXRTVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N4OS/c1-18-25(17-33-27-30-23-7-2-3-8-24(23)31-27)29-14-13-26(18)32-22-11-9-20(10-12-22)21-6-4-5-19(15-21)16-28/h2-15H,17H2,1H3,(H,30,31).
What are the key properties of 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile?
3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile has a molecular weight of 448.55 g/mol, XLogP of 6.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(1H-benzimidazol-2-ylsulfanylmethyl)-3-methyl-4-pyridinyl]oxy]phenyl]benzonitrile is sourced from PubChem (CID 176993184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).