2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

C25H31N3O2S — CID 17027945

IUPAC2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C)c(OCCSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C25H31N3O2S/c1-18-10-12-27(13-11-18)24(29)17-28-22-7-5-4-6-21(22)26-25(28)31-15-14-30-23-16-19(2)8-9-20(23)3/h4-9,16,18H,10-15,17H2,1-3H3
InChIKeyZLTGRIXAPFZFEL-UHFFFAOYSA-N
MW437.61 g/mol
LogP5.08
Rot. Bonds7

About 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 17027945) has the molecular formula C25H31N3O2S and a molecular weight of 437.61 g/mol. Its IUPAC name is 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID17027945
Molecular FormulaC25H31N3O2S
Molecular Weight437.61 g/mol
Exact Mass437.21
IUPAC Name2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCc1ccc(C)c(OCCSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C25H31N3O2S/c1-18-10-12-27(13-11-18)24(29)17-28-22-7-5-4-6-21(22)26-25(28)31-15-14-30-23-16-19(2)8-9-20(23)3/h4-9,16,18H,10-15,17H2,1-3H3
InChIKeyZLTGRIXAPFZFEL-UHFFFAOYSA-N
XLogP5.08
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.61
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027979
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]-1-prop-2-ynylbenzimidazole
CID 17027950
propan-2-yl 2-[2-[2-(2,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 17028039
N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028049
1-(4-methylpiperidin-1-yl)-2-(2-phenylbenzimidazol-1-yl)ethanone
CID 17000581
N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679
2-(2,5-dimethylphenoxy)-N-[3-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]propyl]acetamide
CID 16986679
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
3-[2-[2-(3,4-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoate
CID 7030279
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 17027945) is 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is Cc1ccc(C)c(OCCSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)c1.
What is the InChIKey of 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is ZLTGRIXAPFZFEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2S/c1-18-10-12-27(13-11-18)24(29)17-28-22-7-5-4-6-21(22)26-25(28)31-15-14-30-23-16-19(2)8-9-20(23)3/h4-9,16,18H,10-15,17H2,1-3H3.
What are the key properties of 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 437.61 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 17027945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).