[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate

C26H25N3O3S — CID 46267850

IUPAC[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H25N3O3S/c1-18-10-12-21(13-11-18)27-24(30)16-32-25(31)17-33-26-28-22-8-3-4-9-23(22)29(26)15-20-7-5-6-19(2)14-20/h3-14H,15-17H2,1-2H3,(H,27,30)
InChIKeyPFSJEKNBICMVKO-UHFFFAOYSA-N
MW459.57 g/mol
LogP4.98
Rot. Bonds8

About [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate

[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate (PubChem CID 46267850) has the molecular formula C26H25N3O3S and a molecular weight of 459.57 g/mol. Its IUPAC name is [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate
PubChem CID46267850
Molecular FormulaC26H25N3O3S
Molecular Weight459.57 g/mol
Exact Mass459.16
IUPAC Name[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate
SMILESCc1ccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C26H25N3O3S/c1-18-10-12-21(13-11-18)27-24(30)16-32-25(31)17-33-26-28-22-8-3-4-9-23(22)29(26)15-20-7-5-6-19(2)14-20/h3-14H,15-17H2,1-2H3,(H,27,30)
InChIKeyPFSJEKNBICMVKO-UHFFFAOYSA-N
XLogP4.98
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267738
(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
CID 46267874
[2-(3-methoxyanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267794
[2-(3-methylsulfanylanilino)-2-oxoethyl] 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267809
(4-methylphenyl) 2-[2-[1-[(2-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
CID 46267843
ethyl 2-[1-[2-(2,5-dimethylanilino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetate
CID 3870562
N-(3,5-dimethoxyphenyl)-2-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetamide
CID 46347508
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267736
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
2-methoxy-N-[1-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]ethyl]acetamide
CID 16969176

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The IUPAC name of [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate (CID 46267850) is [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate.
What is the SMILES notation for [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The canonical SMILES for [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate is Cc1ccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2cccc(C)c2)cc1.
What is the InChIKey of [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
The InChIKey is PFSJEKNBICMVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O3S/c1-18-10-12-21(13-11-18)27-24(30)16-32-25(31)17-33-26-28-22-8-3-4-9-23(22)29(26)15-20-7-5-6-19(2)14-20/h3-14H,15-17H2,1-2H3,(H,27,30).
What are the key properties of [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate?
[2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate has a molecular weight of 459.57 g/mol, XLogP of 4.98, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate is sourced from PubChem (CID 46267850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).