2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

C24H29N3O3S — CID 17027979

IUPAC2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C24H29N3O3S/c1-18-10-12-26(13-11-18)23(28)17-27-22-9-4-3-8-21(22)25-24(27)31-15-14-30-20-7-5-6-19(16-20)29-2/h3-9,16,18H,10-15,17H2,1-2H3
InChIKeyMGPJANZACQJNGW-UHFFFAOYSA-N
MW439.58 g/mol
LogP4.47
Rot. Bonds8

About 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone

2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 17027979) has the molecular formula C24H29N3O3S and a molecular weight of 439.58 g/mol. Its IUPAC name is 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID17027979
Molecular FormulaC24H29N3O3S
Molecular Weight439.58 g/mol
Exact Mass439.19
IUPAC Name2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCOc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)c1
InChIInChI=1S/C24H29N3O3S/c1-18-10-12-26(13-11-18)23(28)17-27-22-9-4-3-8-21(22)25-24(27)31-15-14-30-20-7-5-6-19(16-20)29-2/h3-9,16,18H,10-15,17H2,1-2H3
InChIKeyMGPJANZACQJNGW-UHFFFAOYSA-N
XLogP4.47
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-(2,5-dimethylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone
CID 17027945
2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-piperidin-1-ylethanone
CID 17028052
N-cyclopropyl-2-[2-[2-(3-methylphenoxy)ethylsulfanyl]benzimidazol-1-yl]acetamide
CID 17028049
3-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]butan-2-one
CID 46270284
2-[2-(3-methylphenoxy)ethylsulfanyl]-1-(2-methylprop-2-enyl)benzimidazole
CID 23613732
3-[2-[2-(4-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]propanoic acid
CID 2772727
tert-butyl 2-[2-(2-naphthalen-2-yloxyethylsulfanyl)benzimidazol-1-yl]acetate
CID 91046876
2-cyclopropyl-1-[4-(3-methoxyphenoxy)butyl]benzimidazole
CID 16996713
methyl 2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetate
CID 4085274
N-(2,5-dimethoxyphenyl)-2-[1-(2-oxo-2-pyrrolidin-1-ylethyl)benzimidazol-2-yl]sulfanylacetamide
CID 3229869
2-[2-(2-phenoxyethylsulfanyl)benzimidazol-1-yl]-N-phenylacetamide
CID 17027908
1-(4-methylpiperidin-1-yl)-2-(2-phenylbenzimidazol-1-yl)ethanone
CID 17000581

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone (CID 17027979) is 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is COc1cccc(OCCSc2nc3ccccc3n2CC(=O)N2CCC(C)CC2)c1.
What is the InChIKey of 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is MGPJANZACQJNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3S/c1-18-10-12-26(13-11-18)23(28)17-27-22-9-4-3-8-21(22)25-24(27)31-15-14-30-20-7-5-6-19(16-20)29-2/h3-9,16,18H,10-15,17H2,1-2H3.
What are the key properties of 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 439.58 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-methoxyphenoxy)ethylsulfanyl]benzimidazol-1-yl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 17027979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).