1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone

C26H29FN4O2S — CID 46669876

IUPAC1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nccn3-c3ccccc3C(C)C)CC2)c(F)c1
InChIInChI=1S/C26H29FN4O2S/c1-18(2)21-6-4-5-7-23(21)31-11-10-28-26(31)34-17-25(33)30-14-12-29(13-15-30)24-9-8-20(19(3)32)16-22(24)27/h4-11,16,18H,12-15,17H2,1-3H3
InChIKeyJHXJBHCBEKELFX-UHFFFAOYSA-N
MW480.61 g/mol
LogP4.78
Rot. Bonds7

About 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone

1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone (PubChem CID 46669876) has the molecular formula C26H29FN4O2S and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
PubChem CID46669876
Molecular FormulaC26H29FN4O2S
Molecular Weight480.61 g/mol
Exact Mass480.20
IUPAC Name1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CSc3nccn3-c3ccccc3C(C)C)CC2)c(F)c1
InChIInChI=1S/C26H29FN4O2S/c1-18(2)21-6-4-5-7-23(21)31-11-10-28-26(31)34-17-25(33)30-14-12-29(13-15-30)24-9-8-20(19(3)32)16-22(24)27/h4-11,16,18H,12-15,17H2,1-3H3
InChIKeyJHXJBHCBEKELFX-UHFFFAOYSA-N
XLogP4.78
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-phenylpiperazin-1-yl)-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone
CID 43018705
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[[5-methyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 41164619
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)ethanone
CID 41355245
2-[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-3-butylquinazolin-4-one
CID 41221197
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butan-1-one
CID 55515488
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-anilinoethanone;dihydrochloride
CID 119836972
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[2-(trifluoromethyl)quinazolin-4-yl]sulfanylethanone
CID 41461729
2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanol
CID 47024738
[(1R)-3-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-3-oxo-1-phenylpropyl]urea
CID 41305117
[2-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-(3-methyl-4-propan-2-ylphenoxy)acetate
CID 46669043
1-(4-benzoylpiperazin-1-yl)-2-[1-(2,3-dimethylphenyl)imidazol-2-yl]sulfanylethanone
CID 39757846
(2R)-1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-aminopropan-1-one;dihydrochloride
CID 119836978

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?
The IUPAC name of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone (CID 46669876) is 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone.
What is the SMILES notation for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?
The canonical SMILES for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone is CC(=O)c1ccc(N2CCN(C(=O)CSc3nccn3-c3ccccc3C(C)C)CC2)c(F)c1.
What is the InChIKey of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?
The InChIKey is JHXJBHCBEKELFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN4O2S/c1-18(2)21-6-4-5-7-23(21)31-11-10-28-26(31)34-17-25(33)30-14-12-29(13-15-30)24-9-8-20(19(3)32)16-22(24)27/h4-11,16,18H,12-15,17H2,1-3H3.
What are the key properties of 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone?
1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone has a molecular weight of 480.61 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-[1-(2-propan-2-ylphenyl)imidazol-2-yl]sulfanylethanone is sourced from PubChem (CID 46669876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).