4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile

C22H18N4S — CID 1432646

IUPAC4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile
SMILESCc1cc2nc(-c3ccc(SCc4ccc(C#N)cc4)nc3)[nH]c2cc1C
InChIInChI=1S/C22H18N4S/c1-14-9-19-20(10-15(14)2)26-22(25-19)18-7-8-21(24-12-18)27-13-17-5-3-16(11-23)4-6-17/h3-10,12H,13H2,1-2H3,(H,25,26)
InChIKeyYANBHHBLZHYGLA-UHFFFAOYSA-N
MW370.48 g/mol
LogP5.41
Rot. Bonds4

About 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile

4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile (PubChem CID 1432646) has the molecular formula C22H18N4S and a molecular weight of 370.48 g/mol. Its IUPAC name is 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile
PubChem CID1432646
Molecular FormulaC22H18N4S
Molecular Weight370.48 g/mol
Exact Mass370.13
IUPAC Name4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile
SMILESCc1cc2nc(-c3ccc(SCc4ccc(C#N)cc4)nc3)[nH]c2cc1C
InChIInChI=1S/C22H18N4S/c1-14-9-19-20(10-15(14)2)26-22(25-19)18-7-8-21(24-12-18)27-13-17-5-3-16(11-23)4-6-17/h3-10,12H,13H2,1-2H3,(H,25,26)
InChIKeyYANBHHBLZHYGLA-UHFFFAOYSA-N
XLogP5.41
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.48
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The IUPAC name of 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile (CID 1432646) is 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile.
What is the SMILES notation for 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The canonical SMILES for 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile is Cc1cc2nc(-c3ccc(SCc4ccc(C#N)cc4)nc3)[nH]c2cc1C.
What is the InChIKey of 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
The InChIKey is YANBHHBLZHYGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4S/c1-14-9-19-20(10-15(14)2)26-22(25-19)18-7-8-21(24-12-18)27-13-17-5-3-16(11-23)4-6-17/h3-10,12H,13H2,1-2H3,(H,25,26).
What are the key properties of 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile?
4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile has a molecular weight of 370.48 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(5,6-dimethyl-1H-benzimidazol-2-yl)-2-pyridinyl]sulfanylmethyl]benzonitrile is sourced from PubChem (CID 1432646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).