2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone

C17H21FN4OS — CID 71788593

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C17H21FN4OS/c18-15-1-3-16(4-2-15)24-13-17(23)22-11-9-20(10-12-22)7-8-21-6-5-19-14-21/h1-6,14H,7-13H2
InChIKeyQCWIZHXZGSEBNP-UHFFFAOYSA-N
MW348.45 g/mol
LogP1.96
Rot. Bonds6

About 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 71788593) has the molecular formula C17H21FN4OS and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID71788593
Molecular FormulaC17H21FN4OS
Molecular Weight348.45 g/mol
Exact Mass348.14
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSc1ccc(F)cc1)N1CCN(CCn2ccnc2)CC1
InChIInChI=1S/C17H21FN4OS/c18-15-1-3-16(4-2-15)24-13-17(23)22-11-9-20(10-12-22)7-8-21-6-5-19-14-21/h1-6,14H,7-13H2
InChIKeyQCWIZHXZGSEBNP-UHFFFAOYSA-N
XLogP1.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(Benzenesulfonyl)piperazin-1-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 4663825
1-(4-Phenylsulfanylbutyl)imidazole
CID 58580494
2-((4-fluorophenyl)thio)-N-(2-(2-methyl-1H-imidazol-1-yl)ethyl)acetamide
CID 49621343
3-(2-Fluorophenyl)sulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 51075331
3-(4-Fluorophenyl)sulfanyl-1-(4-pyrazin-2-ylpiperazin-1-yl)propan-1-one
CID 53524749
3-(1H-imidazol-1-ylmethyl)-1-[2-(phenylthio)ethyl]piperidine
CID 70710808
2-((4-fluorophenyl)thio)-1-(4-(((1-methyl-1H-imidazol-2-yl)thio)methyl)piperidin-1-yl)ethanone
CID 71800871
2-[2-[1-(2-Phenylsulfanylethyl)piperidin-3-yl]imidazol-1-yl]acetamide
CID 72863463
2-(Benzylthio)-1-[4-(1-methyl-2-imidazolyl)-1-piperazinyl]-1-ethanone
CID 25284821
N-(2-(2-methyl-1H-imidazol-1-yl)ethyl)-3-(phenylthio)propanamide
CID 49624824
2-(benzylthio)-1-(4-((2-methyl-1H-imidazol-1-yl)methyl)piperidin-1-yl)ethanone
CID 52992537
1-(4-((1H-imidazol-1-yl)methyl)piperidin-1-yl)-3-(phenylsulfonyl)propan-1-one
CID 52992560

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone (CID 71788593) is 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone is O=C(CSc1ccc(F)cc1)N1CCN(CCn2ccnc2)CC1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is QCWIZHXZGSEBNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4OS/c18-15-1-3-16(4-2-15)24-13-17(23)22-11-9-20(10-12-22)7-8-21-6-5-19-14-21/h1-6,14H,7-13H2.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 348.45 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-(2-imidazol-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 71788593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).