methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate

C23H25N3O3S — CID 55492079

IUPACmethyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Sc2nccn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C23H25N3O3S/c1-15-5-6-16(2)20(13-15)26-12-11-24-23(26)30-17(3)21(27)25-14-18-7-9-19(10-8-18)22(28)29-4/h5-13,17H,14H2,1-4H3,(H,25,27)
InChIKeyOZPBXEFFDSGKJT-UHFFFAOYSA-N
MW423.54 g/mol
LogP4.07
Rot. Bonds7

About methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate

methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate (PubChem CID 55492079) has the molecular formula C23H25N3O3S and a molecular weight of 423.54 g/mol. Its IUPAC name is methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate
PubChem CID55492079
Molecular FormulaC23H25N3O3S
Molecular Weight423.54 g/mol
Exact Mass423.16
IUPAC Namemethyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C(C)Sc2nccn2-c2cc(C)ccc2C)cc1
InChIInChI=1S/C23H25N3O3S/c1-15-5-6-16(2)20(13-15)26-12-11-24-23(26)30-17(3)21(27)25-14-18-7-9-19(10-8-18)22(28)29-4/h5-13,17H,14H2,1-4H3,(H,25,27)
InChIKeyOZPBXEFFDSGKJT-UHFFFAOYSA-N
XLogP4.07
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate with MolForge

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Related Compounds

(2R)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[(4-fluorophenyl)methyl]propanamide
CID 40675254
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 40718117
2-[1-(2-methylphenyl)imidazol-2-yl]sulfanyl-N-(2-methylpropyl)propanamide
CID 46629780
N-benzyl-2-[1-(3,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 24558232
N-(1,3-benzodioxol-5-yl)-2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 43027462
N-(1,3-benzodioxol-5-ylmethyl)-2-[1-(3,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46806722
(2R)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(ethylcarbamoyl)propanamide
CID 40704918
(2S)-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanyl-N-(4-methylphenyl)propanamide
CID 7870840
(2R)-N-carbamoyl-2-[1-(2,4-dimethylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 7870866
N-[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylacetyl]-4-methoxybenzamide
CID 30366047
N-[(2-methoxyphenyl)methyl]-2-[1-(3-methylphenyl)imidazol-2-yl]sulfanylpropanamide
CID 46677166
2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanyl-N-[4-nitro-2-(trifluoromethyl)phenyl]propanamide
CID 46813222

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate (CID 55492079) is methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C(C)Sc2nccn2-c2cc(C)ccc2C)cc1.
What is the InChIKey of methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate?
The InChIKey is OZPBXEFFDSGKJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O3S/c1-15-5-6-16(2)20(13-15)26-12-11-24-23(26)30-17(3)21(27)25-14-18-7-9-19(10-8-18)22(28)29-4/h5-13,17H,14H2,1-4H3,(H,25,27).
What are the key properties of methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate?
methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate has a molecular weight of 423.54 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[1-(2,5-dimethylphenyl)imidazol-2-yl]sulfanylpropanoylamino]methyl]benzoate is sourced from PubChem (CID 55492079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).