5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile

C24H27N5O3S — CID 11476826

IUPAC5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(CCCCC#N)c3ccccc32)nc2ccccc21
InChIInChI=1S/C24H27N5O3S/c1-33(31,32)17-9-16-27-20-11-4-3-10-19(20)26-23(27)18-29-22-13-6-5-12-21(22)28(24(29)30)15-8-2-7-14-25/h3-6,10-13H,2,7-9,15-18H2,1H3
InChIKeyJNROHRCZJFUTNE-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.33
Rot. Bonds10

About 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile

5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile (PubChem CID 11476826) has the molecular formula C24H27N5O3S and a molecular weight of 465.58 g/mol. Its IUPAC name is 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile.

Molecular Properties

Compound Name5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile
PubChem CID11476826
Molecular FormulaC24H27N5O3S
Molecular Weight465.58 g/mol
Exact Mass465.18
IUPAC Name5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile
SMILESCS(=O)(=O)CCCn1c(Cn2c(=O)n(CCCCC#N)c3ccccc32)nc2ccccc21
InChIInChI=1S/C24H27N5O3S/c1-33(31,32)17-9-16-27-20-11-4-3-10-19(20)26-23(27)18-29-22-13-6-5-12-21(22)28(24(29)30)15-8-2-7-14-25/h3-6,10-13H,2,7-9,15-18H2,1H3
InChIKeyJNROHRCZJFUTNE-UHFFFAOYSA-N
XLogP3.33
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile?
The IUPAC name of 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile (CID 11476826) is 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile.
What is the SMILES notation for 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile?
The canonical SMILES for 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile is CS(=O)(=O)CCCn1c(Cn2c(=O)n(CCCCC#N)c3ccccc32)nc2ccccc21.
What is the InChIKey of 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile?
The InChIKey is JNROHRCZJFUTNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O3S/c1-33(31,32)17-9-16-27-20-11-4-3-10-19(20)26-23(27)18-29-22-13-6-5-12-21(22)28(24(29)30)15-8-2-7-14-25/h3-6,10-13H,2,7-9,15-18H2,1H3.
What are the key properties of 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile?
5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile has a molecular weight of 465.58 g/mol, XLogP of 3.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[1-(3-methylsulfonylpropyl)benzimidazol-2-yl]methyl]-2-oxobenzimidazol-1-yl]pentanenitrile is sourced from PubChem (CID 11476826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).