N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide

C21H22FN3O2S — CID 7621426

IUPACN-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(Cn2cc(CO)nc2SCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FN3O2S/c1-15-2-4-17(5-3-15)11-25-12-19(13-26)24-21(25)28-14-20(27)23-10-16-6-8-18(22)9-7-16/h2-9,12,26H,10-11,13-14H2,1H3,(H,23,27)
InChIKeyKLNXFVZPKREBIM-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.28
Rot. Bonds8

About N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide

N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide (PubChem CID 7621426) has the molecular formula C21H22FN3O2S and a molecular weight of 399.49 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
PubChem CID7621426
Molecular FormulaC21H22FN3O2S
Molecular Weight399.49 g/mol
Exact Mass399.14
IUPAC NameN-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
SMILESCc1ccc(Cn2cc(CO)nc2SCC(=O)NCc2ccc(F)cc2)cc1
InChIInChI=1S/C21H22FN3O2S/c1-15-2-4-17(5-3-15)11-25-12-19(13-26)24-21(25)28-14-20(27)23-10-16-6-8-18(22)9-7-16/h2-9,12,26H,10-11,13-14H2,1H3,(H,23,27)
InChIKeyKLNXFVZPKREBIM-UHFFFAOYSA-N
XLogP3.28
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621863
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-phenylacetamide
CID 7621735
N-[(4-fluorophenyl)methyl]-2-[5-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 22576217
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 7621733
N-(4-bromophenyl)-2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanylacetamide
CID 43996436
2-[1-[(4-fluorophenyl)methyl]-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(oxolan-2-ylmethyl)acetamide
CID 43996430
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-1-piperidin-1-ylethanone
CID 7621266
N-(2,5-dimethylphenyl)-2-[4-(hydroxymethyl)-1-[(4-methoxyphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 7621936
2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanyl-N-methyl-N-phenylacetamide
CID 7621384
N-(2,6-dimethylphenyl)-2-[4-(4-fluorophenyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide
CID 6498786
[2-[(4-fluorophenyl)methylsulfanyl]-1-[(4-methoxyphenyl)methyl]imidazol-4-yl]methanol
CID 7622046
2-[1-benzyl-4-(hydroxymethyl)imidazol-2-yl]sulfanyl-N-(2-methylphenyl)acetamide
CID 7621499

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide (CID 7621426) is N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide is Cc1ccc(Cn2cc(CO)nc2SCC(=O)NCc2ccc(F)cc2)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide?
The InChIKey is KLNXFVZPKREBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2S/c1-15-2-4-17(5-3-15)11-25-12-19(13-26)24-21(25)28-14-20(27)23-10-16-6-8-18(22)9-7-16/h2-9,12,26H,10-11,13-14H2,1H3,(H,23,27).
What are the key properties of N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide?
N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide has a molecular weight of 399.49 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-2-[4-(hydroxymethyl)-1-[(4-methylphenyl)methyl]imidazol-2-yl]sulfanylacetamide is sourced from PubChem (CID 7621426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).