1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone

C21H21FN4OS — CID 38514229

IUPAC1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1ncc(-c2ccccc2)[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN4OS/c22-17-6-8-18(9-7-17)25-10-12-26(13-11-25)20(27)15-28-21-23-14-19(24-21)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,23,24)
InChIKeyNBKZEOIIEACYHF-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.66
Rot. Bonds5

About 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone

1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone (PubChem CID 38514229) has the molecular formula C21H21FN4OS and a molecular weight of 396.49 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
PubChem CID38514229
Molecular FormulaC21H21FN4OS
Molecular Weight396.49 g/mol
Exact Mass396.14
IUPAC Name1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
SMILESO=C(CSc1ncc(-c2ccccc2)[nH]1)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C21H21FN4OS/c22-17-6-8-18(9-7-17)25-10-12-26(13-11-25)20(27)15-28-21-23-14-19(24-21)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,23,24)
InChIKeyNBKZEOIIEACYHF-UHFFFAOYSA-N
XLogP3.66
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(azetidin-1-yl)-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 39044468
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone
CID 35040072
1-[4-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-[[5-(4-fluorophenyl)-1H-imidazol-2-yl]sulfanyl]ethanone
CID 25405049
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(1H-imidazo[4,5-b]pyridin-2-ylsulfanyl)ethanone
CID 20908779
6-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]sulfanyl-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
CID 136934134
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-quinazolin-4-ylsulfanylethanone
CID 17423624
2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18561781
N-[4-amino-6-oxo-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705725
2-(1-ethylbenzimidazol-2-yl)sulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 40688694
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 1121259
2-(1-methyl-5-phenylimidazol-2-yl)sulfanyl-1-(4-phenylpiperazin-1-yl)ethanone
CID 18569104
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-pyridin-2-ylethanone
CID 110696933

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone (CID 38514229) is 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone is O=C(CSc1ncc(-c2ccccc2)[nH]1)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?
The InChIKey is NBKZEOIIEACYHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4OS/c22-17-6-8-18(9-7-17)25-10-12-26(13-11-25)20(27)15-28-21-23-14-19(24-21)16-4-2-1-3-5-16/h1-9,14H,10-13,15H2,(H,23,24).
What are the key properties of 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone?
1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone has a molecular weight of 396.49 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)piperazin-1-yl]-2-[(5-phenyl-1H-imidazol-2-yl)sulfanyl]ethanone is sourced from PubChem (CID 38514229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).