2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide

C22H26N4O3S — CID 17031162

IUPAC2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOCC(=O)NCCCc1nc2ccccc2n1CC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C22H26N4O3S/c1-29-15-22(28)23-12-6-11-20-25-18-9-3-4-10-19(18)26(20)14-21(27)24-16-7-5-8-17(13-16)30-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyKCKYJRRUYVVWCG-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.09
Rot. Bonds10

About 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide

2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 17031162) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID17031162
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC Name2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOCC(=O)NCCCc1nc2ccccc2n1CC(=O)Nc1cccc(SC)c1
InChIInChI=1S/C22H26N4O3S/c1-29-15-22(28)23-12-6-11-20-25-18-9-3-4-10-19(18)26(20)14-21(27)24-16-7-5-8-17(13-16)30-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,28)(H,24,27)
InChIKeyKCKYJRRUYVVWCG-UHFFFAOYSA-N
XLogP3.09
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-chlorophenyl)-2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]acetamide
CID 17031158
2-methyl-N-[3-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031456
2-[2-(methoxymethyl)benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide
CID 17028829
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 17031168
N-(3-methylsulfanylphenyl)-2-[2-(naphthalen-1-ylmethyl)benzimidazol-1-yl]acetamide
CID 17033417
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(1-phenylethyl)acetamide
CID 17031181
N-[2-[1-[2-(3-methylsulfanylanilino)-2-oxoethyl]benzimidazol-2-yl]ethyl]oxolane-2-carboxamide
CID 17030577
2-methoxy-N-[3-[1-(2-methoxyethyl)benzimidazol-2-yl]propyl]acetamide
CID 16981376
N-[3-[1-(2-anilino-2-oxoethyl)benzimidazol-2-yl]propyl]-2-methylpropanamide
CID 17031053
2-chloro-N-[3-[1-[2-(3-methoxyanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031504
N-[3-[1-[2-(4-methoxyanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]butanamide
CID 17031119
2-methyl-N-[3-[1-[2-(3-methylanilino)-2-oxoethyl]benzimidazol-2-yl]propyl]benzamide
CID 17031451

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide (CID 17031162) is 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide is COCC(=O)NCCCc1nc2ccccc2n1CC(=O)Nc1cccc(SC)c1.
What is the InChIKey of 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is KCKYJRRUYVVWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-29-15-22(28)23-12-6-11-20-25-18-9-3-4-10-19(18)26(20)14-21(27)24-16-7-5-8-17(13-16)30-2/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3,(H,23,28)(H,24,27).
What are the key properties of 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide?
2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 426.54 g/mol, XLogP of 3.09, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-[(2-methoxyacetyl)amino]propyl]benzimidazol-1-yl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 17031162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).