2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone

C23H27N3O2S — CID 17028052

IUPAC2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCCC2)c1
InChIInChI=1S/C23H27N3O2S/c1-18-8-7-9-19(16-18)28-14-15-29-23-24-20-10-3-4-11-21(20)26(23)17-22(27)25-12-5-2-6-13-25/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3
InChIKeyMRFDIQAYIKOEJS-UHFFFAOYSA-N
MW409.56 g/mol
LogP4.53
Rot. Bonds7

About 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone

2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone (PubChem CID 17028052) has the molecular formula C23H27N3O2S and a molecular weight of 409.56 g/mol. Its IUPAC name is 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
PubChem CID17028052
Molecular FormulaC23H27N3O2S
Molecular Weight409.56 g/mol
Exact Mass409.18
IUPAC Name2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
SMILESCc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCCC2)c1
InChIInChI=1S/C23H27N3O2S/c1-18-8-7-9-19(16-18)28-14-15-29-23-24-20-10-3-4-11-21(20)26(23)17-22(27)25-12-5-2-6-13-25/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3
InChIKeyMRFDIQAYIKOEJS-UHFFFAOYSA-N
XLogP4.53
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.56
LogP ≤ 54.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028049
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027979
2-[2-[(3-methylphenoxy)methyl]benzimidazol-1-yl]-1-pyrrolidin-1-ylethanone
CID 16997962
2-[2-[2-(azepan-1-yl)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 3224716
2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027945
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274
2-[2-[(3-methylphenyl)methylsulfanyl]imidazo[4,5-c]pyridin-3-yl]-1-pyrrolidin-1-ylethanone
CID 6623439
N-(2,4-dimethylphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3224679
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-piperidin-1-ylethanone
CID 861065
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone (CID 17028052) is 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone is Cc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCCCC2)c1.
What is the InChIKey of 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is MRFDIQAYIKOEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2S/c1-18-8-7-9-19(16-18)28-14-15-29-23-24-20-10-3-4-11-21(20)26(23)17-22(27)25-12-5-2-6-13-25/h3-4,7-11,16H,2,5-6,12-15,17H2,1H3.
What are the key properties of 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone?
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 409.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 17028052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).