[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate

C27H27N3O3S — CID 46267738

IUPAC[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
SMILESCC(C)c1ccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C27H27N3O3S/c1-19(2)21-12-14-22(15-13-21)28-25(31)17-33-26(32)18-34-27-29-23-10-6-7-11-24(23)30(27)16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H,28,31)
InChIKeyMZMXKFBBYDMUKL-UHFFFAOYSA-N
MW473.60 g/mol
LogP5.48
Rot. Bonds9

About [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate

[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate (PubChem CID 46267738) has the molecular formula C27H27N3O3S and a molecular weight of 473.60 g/mol. Its IUPAC name is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
PubChem CID46267738
Molecular FormulaC27H27N3O3S
Molecular Weight473.60 g/mol
Exact Mass473.18
IUPAC Name[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
SMILESCC(C)c1ccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc1
InChIInChI=1S/C27H27N3O3S/c1-19(2)21-12-14-22(15-13-21)28-25(31)17-33-26(32)18-34-27-29-23-10-6-7-11-24(23)30(27)16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H,28,31)
InChIKeyMZMXKFBBYDMUKL-UHFFFAOYSA-N
XLogP5.48
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.60
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate 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-(4-methylanilino)-2-oxoethyl] 2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 46267850
[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
2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 46731944
methyl 2-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 43814545
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate
CID 46267736
N-[4-[(2R)-butan-2-yl]phenyl]-2-(1-ethylbenzimidazol-2-yl)sulfanylacetamide
CID 7171496
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-(2,6-dimethylphenyl)acetamide
CID 7309454
propan-2-yl 2-[1-[(4-fluorophenyl)methyl]benzimidazol-2-yl]sulfanylacetate
CID 1470410
phenacyl 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503216
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetate
CID 16503211
(4-chloro-3-methylphenyl) 2-[2-[1-[(3-methylphenyl)methyl]benzimidazol-2-yl]sulfanylacetyl]oxyacetate
CID 46267874

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The IUPAC name of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate (CID 46267738) is [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate.
What is the SMILES notation for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The canonical SMILES for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate is CC(C)c1ccc(NC(=O)COC(=O)CSc2nc3ccccc3n2Cc2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
The InChIKey is MZMXKFBBYDMUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O3S/c1-19(2)21-12-14-22(15-13-21)28-25(31)17-33-26(32)18-34-27-29-23-10-6-7-11-24(23)30(27)16-20-8-4-3-5-9-20/h3-15,19H,16-18H2,1-2H3,(H,28,31).
What are the key properties of [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate?
[2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate has a molecular weight of 473.60 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-propan-2-ylanilino)ethyl] 2-(1-benzylbenzimidazol-2-yl)sulfanylacetate is sourced from PubChem (CID 46267738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).