N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide

C21H23N3O2S — CID 17028049

IUPACN-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
SMILESCc1cccc(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)c1
InChIInChI=1S/C21H23N3O2S/c1-15-5-4-6-17(13-15)26-11-12-27-21-23-18-7-2-3-8-19(18)24(21)14-20(25)22-16-9-10-16/h2-8,13,16H,9-12,14H2,1H3,(H,22,25)
InChIKeyIYBYKBWNNMBRDM-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.79
Rot. Bonds8

About N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide

N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide (PubChem CID 17028049) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
PubChem CID17028049
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC NameN-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
SMILESCc1cccc(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)c1
InChIInChI=1S/C21H23N3O2S/c1-15-5-4-6-17(13-15)26-11-12-27-21-23-18-7-2-3-8-19(18)24(21)14-20(25)22-16-9-10-16/h2-8,13,16H,9-12,14H2,1H3,(H,22,25)
InChIKeyIYBYKBWNNMBRDM-UHFFFAOYSA-N
XLogP3.79
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
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-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
N-cyclopentyl-2-[2-(3-methylphenyl)benzimidazol-1-yl]acetamide
CID 17032820
2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 17027908
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028010
2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027979
N-cyclopropyl-2-(2-methylbenzimidazol-1-yl)acetamide
CID 7755737
2-[2-[2-(cyclopentylamino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]-N-propan-2-ylacetamide
CID 24793357
N-cyclopentyl-2-[2-[2-oxo-2-(propan-2-ylamino)ethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 3224649
2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027945
2-[2-(2-amino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-cyclohexylacetamide
CID 3224652
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide?
The IUPAC name of N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide (CID 17028049) is N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide?
The canonical SMILES for N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide is Cc1cccc(OCCSc2nc3ccccc3n2CC(=O)NC2CC2)c1.
What is the InChIKey of N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide?
The InChIKey is IYBYKBWNNMBRDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2S/c1-15-5-4-6-17(13-15)26-11-12-27-21-23-18-7-2-3-8-19(18)24(21)14-20(25)22-16-9-10-16/h2-8,13,16H,9-12,14H2,1H3,(H,22,25).
What are the key properties of N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide?
N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide has a molecular weight of 381.50 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 17028049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).