1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone

C21H23FN2O2S — CID 32520597

IUPAC1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCc1cccc(CSCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H23FN2O2S/c1-16-4-2-5-17(12-16)14-27-15-20(25)23-8-10-24(11-9-23)21(26)18-6-3-7-19(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3
InChIKeyHFECSQRWXGYJJX-UHFFFAOYSA-N
MW386.49 g/mol
LogP3.35
Rot. Bonds5

About 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone

1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone (PubChem CID 32520597) has the molecular formula C21H23FN2O2S and a molecular weight of 386.49 g/mol. Its IUPAC name is 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone.

Molecular Properties

Compound Name1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
PubChem CID32520597
Molecular FormulaC21H23FN2O2S
Molecular Weight386.49 g/mol
Exact Mass386.15
IUPAC Name1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
SMILESCc1cccc(CSCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1
InChIInChI=1S/C21H23FN2O2S/c1-16-4-2-5-17(12-16)14-27-15-20(25)23-8-10-24(11-9-23)21(26)18-6-3-7-19(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3
InChIKeyHFECSQRWXGYJJX-UHFFFAOYSA-N
XLogP3.35
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(furan-3-carbonyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 134021902
1-(azepan-1-yl)-2-[(3-methylphenyl)methylsulfanyl]ethanone
CID 60634792
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 32523207
(3-fluorophenyl)-[4-(2-hydroxy-4-methylbenzoyl)piperazin-1-yl]methanone
CID 38496822
1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-3-phenylpropan-1-one
CID 110798353
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(methylamino)ethanone
CID 119710242
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 134045304
[4-(3-fluorophenyl)piperazin-1-yl]-(3-methylphenyl)methanone
CID 113079249
4-[3-[4-(3-fluorobenzoyl)piperazin-1-yl]-3-oxopropyl]benzoic acid
CID 119184995
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(3-methylphenyl)ethanone
CID 110818383
2-(3-chlorophenyl)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 110818175
[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 753113

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The IUPAC name of 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone (CID 32520597) is 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone.
What is the SMILES notation for 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The canonical SMILES for 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone is Cc1cccc(CSCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)c1.
What is the InChIKey of 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
The InChIKey is HFECSQRWXGYJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2S/c1-16-4-2-5-17(12-16)14-27-15-20(25)23-8-10-24(11-9-23)21(26)18-6-3-7-19(22)13-18/h2-7,12-13H,8-11,14-15H2,1H3.
What are the key properties of 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone?
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone has a molecular weight of 386.49 g/mol, XLogP of 3.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-[(3-methylphenyl)methylsulfanyl]ethanone is sourced from PubChem (CID 32520597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).