ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

C22H23N3O4S — CID 22576254

IUPACethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-2-29-21(28)17-8-10-18(11-9-17)24-20(27)15-30-22-23-12-19(14-26)25(22)13-16-6-4-3-5-7-16/h3-12,26H,2,13-15H2,1H3,(H,24,27)
InChIKeyXBDJCSHCFYTYQR-UHFFFAOYSA-N
MW425.51 g/mol
LogP3.33
Rot. Bonds9

About ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate

ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (PubChem CID 22576254) has the molecular formula C22H23N3O4S and a molecular weight of 425.51 g/mol. Its IUPAC name is ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
PubChem CID22576254
Molecular FormulaC22H23N3O4S
Molecular Weight425.51 g/mol
Exact Mass425.14
IUPAC Nameethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2Cc2ccccc2)cc1
InChIInChI=1S/C22H23N3O4S/c1-2-29-21(28)17-8-10-18(11-9-17)24-20(27)15-30-22-23-12-19(14-26)25(22)13-16-6-4-3-5-7-16/h3-12,26H,2,13-15H2,1H3,(H,24,27)
InChIKeyXBDJCSHCFYTYQR-UHFFFAOYSA-N
XLogP3.33
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-[[2-[1-[2-(ethylamino)-2-oxoethyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate
CID 41341954
2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 22576392
ethyl 4-[[2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 23877779
N-(4-ethoxyphenyl)-2-[5-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576394
N-(4-fluorophenyl)-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576207
ethyl 4-[(2-phenylsulfanylacetyl)amino]benzoate
CID 2302545
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 22576357
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
2-[2-(2-anilino-2-oxoethyl)sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-propylacetamide
CID 41341971
ethyl 4-[[2-[[5-(2-anilino-2-oxoethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126358790
2-[1-[(4-chlorophenyl)methyl]-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-[4-(trifluoromethyl)phenyl]acetamide
CID 22576504
2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-cyclopentylacetamide
CID 22576257

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate (CID 22576254) is ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CSc2ncc(CO)n2Cc2ccccc2)cc1.
What is the InChIKey of ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
The InChIKey is XBDJCSHCFYTYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4S/c1-2-29-21(28)17-8-10-18(11-9-17)24-20(27)15-30-22-23-12-19(14-26)25(22)13-16-6-4-3-5-7-16/h3-12,26H,2,13-15H2,1H3,(H,24,27).
What are the key properties of ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate?
ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate has a molecular weight of 425.51 g/mol, XLogP of 3.33, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[1-benzyl-5-(hydroxymethyl)imidazol-2-yl]sulfanylacetyl]amino]benzoate is sourced from PubChem (CID 22576254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).