2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

C22H23FN4O3S — CID 41342372

IUPAC2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1ncc(CO)n1CC(=O)NCc1ccc(F)cc1)NCc1ccccc1
InChIInChI=1S/C22H23FN4O3S/c23-18-8-6-17(7-9-18)11-24-20(29)13-27-19(14-28)12-26-22(27)31-15-21(30)25-10-16-4-2-1-3-5-16/h1-9,12,28H,10-11,13-15H2,(H,24,29)(H,25,30)
InChIKeyGBJWBGJBWUYTMT-UHFFFAOYSA-N
MW442.52 g/mol
LogP2.24
Rot. Bonds10

About 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide

2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 41342372) has the molecular formula C22H23FN4O3S and a molecular weight of 442.52 g/mol. Its IUPAC name is 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID41342372
Molecular FormulaC22H23FN4O3S
Molecular Weight442.52 g/mol
Exact Mass442.15
IUPAC Name2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESO=C(CSc1ncc(CO)n1CC(=O)NCc1ccc(F)cc1)NCc1ccccc1
InChIInChI=1S/C22H23FN4O3S/c23-18-8-6-17(7-9-18)11-24-20(29)13-27-19(14-28)12-26-22(27)31-15-21(30)25-10-16-4-2-1-3-5-16/h1-9,12,28H,10-11,13-15H2,(H,24,29)(H,25,30)
InChIKeyGBJWBGJBWUYTMT-UHFFFAOYSA-N
XLogP2.24
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide with MolForge

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Related Compounds

2-[2-[2-(3-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 27548662
N-benzyl-2-[5-(hydroxymethyl)-2-(2-phenylethylsulfanyl)imidazol-1-yl]acetamide
CID 27558238
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 41342347
N-[(4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576217
N-benzyl-2-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 41342301
2-[2-[2-(2-fluoroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-methylphenyl)methyl]acetamide
CID 27505247
N-benzyl-2-[5-(hydroxymethyl)-2-[2-(4-methoxyanilino)-2-oxoethyl]sulfanylimidazol-1-yl]acetamide
CID 27443481
N-benzyl-2-[2-[2-(3-chloroanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27558412
N-ethyl-2-[5-(hydroxymethyl)-2-[2-oxo-2-(2-phenylethylamino)ethyl]sulfanylimidazol-1-yl]acetamide
CID 41341957
N-benzyl-2-[2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27536576
2-[5-(hydroxymethyl)-2-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylimidazol-1-yl]-N-(2-methoxyethyl)acetamide
CID 41342173
N-[(4-chlorophenyl)methyl]-2-[2-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]acetamide
CID 27476139

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide (CID 41342372) is 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is O=C(CSc1ncc(CO)n1CC(=O)NCc1ccc(F)cc1)NCc1ccccc1.
What is the InChIKey of 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is GBJWBGJBWUYTMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O3S/c23-18-8-6-17(7-9-18)11-24-20(29)13-27-19(14-28)12-26-22(27)31-15-21(30)25-10-16-4-2-1-3-5-16/h1-9,12,28H,10-11,13-15H2,(H,24,29)(H,25,30).
What are the key properties of 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 442.52 g/mol, XLogP of 2.24, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-(hydroxymethyl)imidazol-1-yl]-N-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 41342372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).