methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate

C22H23N3O3S — CID 46667992

IUPACmethyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1
InChIInChI=1S/C22H23N3O3S/c1-15-18(13-16-9-5-4-6-10-16)24-22(23-15)29-14-20(26)25(2)19-12-8-7-11-17(19)21(27)28-3/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKeyZPJPKJWTUSINOX-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.85
Rot. Bonds7

About methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate

methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate (PubChem CID 46667992) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate
PubChem CID46667992
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Namemethyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1
InChIInChI=1S/C22H23N3O3S/c1-15-18(13-16-9-5-4-6-10-16)24-22(23-15)29-14-20(26)25(2)19-12-8-7-11-17(19)21(27)28-3/h4-12H,13-14H2,1-3H3,(H,23,24)
InChIKeyZPJPKJWTUSINOX-UHFFFAOYSA-N
XLogP3.85
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate with MolForge

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Related Compounds

2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]-N-methylacetamide
CID 40682539
methyl 2-[methyl-(2-methylsulfanylacetyl)amino]benzoate
CID 43423111
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42982161
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[(2-fluorophenyl)methyl]acetamide
CID 17404499
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 6472561
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 7250950
N-(4-acetylphenyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17017890
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-cycloheptylacetamide
CID 7250949
3-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]amino]-N,N-dimethylbenzamide
CID 30150069
2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]-N-(2-methylpropylcarbamoyl)acetamide
CID 40524672
methyl 2-[methyl-(2-quinazolin-4-ylsulfanylacetyl)amino]benzoate
CID 46672415
N-(1,3-benzodioxol-5-ylmethyl)-2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetamide
CID 17431563

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate?
The IUPAC name of methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate (CID 46667992) is methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate.
What is the SMILES notation for methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate?
The canonical SMILES for methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)CSc1nc(Cc2ccccc2)c(C)[nH]1.
What is the InChIKey of methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate?
The InChIKey is ZPJPKJWTUSINOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-15-18(13-16-9-5-4-6-10-16)24-22(23-15)29-14-20(26)25(2)19-12-8-7-11-17(19)21(27)28-3/h4-12H,13-14H2,1-3H3,(H,23,24).
What are the key properties of methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate?
methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate has a molecular weight of 409.51 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[(4-benzyl-5-methyl-1H-imidazol-2-yl)sulfanyl]acetyl]-methylamino]benzoate is sourced from PubChem (CID 46667992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).