N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide

C22H27N3O2S — CID 17028010

IUPACN-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
SMILESCc1ccc(OCCSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H27N3O2S/c1-16-9-11-17(12-10-16)27-13-14-28-21-23-18-7-5-6-8-19(18)25(21)15-20(26)24-22(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,26)
InChIKeyONDDBRCBEOWKDQ-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.43
Rot. Bonds7

About N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide

N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide (PubChem CID 17028010) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
PubChem CID17028010
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC NameN-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
SMILESCc1ccc(OCCSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C22H27N3O2S/c1-16-9-11-17(12-10-16)27-13-14-28-21-23-18-7-5-6-8-19(18)25(21)15-20(26)24-22(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,26)
InChIKeyONDDBRCBEOWKDQ-UHFFFAOYSA-N
XLogP4.43
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.43
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-phenoxyethylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 17027908
N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028049
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
2-[2-[2-(4-ethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000295
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]acetate
CID 7000527
2-[1-[2-(4-methylphenoxy)ethyl]benzimidazol-2-yl]sulfanylacetate
CID 3686672
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
2-[2-[2-(4-chlorophenoxy)ethylsulfanyl]-5-methylbenzimidazol-1-yl]acetic acid
CID 69314940
3-[2-[2-(4-chlorophenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2856865
N-[[1-[2-(tert-butylamino)-2-oxoethyl]benzimidazol-2-yl]methyl]-4-methylbenzamide
CID 17029492

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide (CID 17028010) is N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide is Cc1ccc(OCCSc2nc3ccccc3n2CC(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide?
The InChIKey is ONDDBRCBEOWKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-16-9-11-17(12-10-16)27-13-14-28-21-23-18-7-5-6-8-19(18)25(21)15-20(26)24-22(2,3)4/h5-12H,13-15H2,1-4H3,(H,24,26).
What are the key properties of N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide?
N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide has a molecular weight of 397.54 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[2-[2-(4-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide is sourced from PubChem (CID 17028010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).