1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one

C20H21FN2O2S — CID 46584944

IUPAC1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCC(Sc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O2S/c1-15(26-18-5-3-2-4-6-18)19(24)22-11-13-23(14-12-22)20(25)16-7-9-17(21)10-8-16/h2-10,15H,11-14H2,1H3
InChIKeySVNOCHKVYYAPJH-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one

1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one (PubChem CID 46584944) has the molecular formula C20H21FN2O2S and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
PubChem CID46584944
Molecular FormulaC20H21FN2O2S
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
SMILESCC(Sc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C20H21FN2O2S/c1-15(26-18-5-3-2-4-6-18)19(24)22-11-13-23(14-12-22)20(25)16-7-9-17(21)10-8-16/h2-10,15H,11-14H2,1H3
InChIKeySVNOCHKVYYAPJH-UHFFFAOYSA-N
XLogP3.29
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-chlorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 46550455
(2R)-1-(4-acetylpiperazin-1-yl)-2-phenylsulfanylpropan-1-one
CID 39073895
1-(4-benzoyl-1,4-diazepan-1-yl)-2-(4-bromophenyl)sulfanylpropan-1-one
CID 78898430
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
2-(4-chlorophenyl)sulfanyl-1-[4-(4-hydroxybenzoyl)piperazin-1-yl]propan-1-one
CID 86928896
(2S)-1-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]-2-phenylsulfanylpropan-1-one
CID 41275047
2-methyl-1-[4-(4-propan-2-ylsulfanylbenzoyl)piperazin-1-yl]propan-1-one
CID 110800282
2-benzylsulfanyl-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 167763720
(2S)-2-amino-1-[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119282099
2-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]benzoic acid
CID 113083235
4-(4-fluorobenzoyl)piperazine-1-carbaldehyde
CID 2876745
4-(4-fluorobenzoyl)-1,4-diazepane-1-carboxylic acid
CID 67493364

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one (CID 46584944) is 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one is CC(Sc1ccccc1)C(=O)N1CCN(C(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
The InChIKey is SVNOCHKVYYAPJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O2S/c1-15(26-18-5-3-2-4-6-18)19(24)22-11-13-23(14-12-22)20(25)16-7-9-17(21)10-8-16/h2-10,15H,11-14H2,1H3.
What are the key properties of 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one?
1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one has a molecular weight of 372.47 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-phenylsulfanylpropan-1-one is sourced from PubChem (CID 46584944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).