2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

C22H27N3O2S — CID 4037071

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCOCN(C(=O)CSCc1nc2ccccc2[nH]1)c1c(C)cccc1CC
InChIInChI=1S/C22H27N3O2S/c1-4-17-10-8-9-16(3)22(17)25(15-27-5-2)21(26)14-28-13-20-23-18-11-6-7-12-19(18)24-20/h6-12H,4-5,13-15H2,1-3H3,(H,23,24)
InChIKeyMKPFUJDUVMALCX-UHFFFAOYSA-N
MW397.54 g/mol
LogP4.69
Rot. Bonds9

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide

2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide (PubChem CID 4037071) has the molecular formula C22H27N3O2S and a molecular weight of 397.54 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
PubChem CID4037071
Molecular FormulaC22H27N3O2S
Molecular Weight397.54 g/mol
Exact Mass397.18
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
SMILESCCOCN(C(=O)CSCc1nc2ccccc2[nH]1)c1c(C)cccc1CC
InChIInChI=1S/C22H27N3O2S/c1-4-17-10-8-9-16(3)22(17)25(15-27-5-2)21(26)14-28-13-20-23-18-11-6-7-12-19(18)24-20/h6-12H,4-5,13-15H2,1-3H3,(H,23,24)
InChIKeyMKPFUJDUVMALCX-UHFFFAOYSA-N
XLogP4.69
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide 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

2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 8761822
ethyl 2-(1H-benzimidazol-2-ylmethylsulfanyl)acetate
CID 47117793
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-[2-(hydroxymethyl)benzimidazol-1-yl]acetamide
CID 2904617
2-(1H-benzimidazol-2-ylsulfanyl)-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
CID 1128221
2-[N-(ethoxymethyl)-2-ethyl-6-methylanilino]-2-oxoacetic acid
CID 15842091
2-[2-[2-(4-chlorophenyl)ethenyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 3948128
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 154731362
N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-2-pyridin-1-ium-1-ylacetamide
CID 3124102
2-(1H-benzimidazol-2-ylmethylsulfanyl)-1-(4-fluoro-3-methylphenyl)ethanone
CID 11381456
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-methoxyphenyl)acetamide
CID 583439
2-[2-[(4-tert-butylphenoxy)methyl]benzimidazol-1-yl]-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 3738589
2,2-dichloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)-3-oxobutanamide
CID 57299901

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide (CID 4037071) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide is CCOCN(C(=O)CSCc1nc2ccccc2[nH]1)c1c(C)cccc1CC.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
The InChIKey is MKPFUJDUVMALCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2S/c1-4-17-10-8-9-16(3)22(17)25(15-27-5-2)21(26)14-28-13-20-23-18-11-6-7-12-19(18)24-20/h6-12H,4-5,13-15H2,1-3H3,(H,23,24).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide has a molecular weight of 397.54 g/mol, XLogP of 4.69, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide is sourced from PubChem (CID 4037071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).