2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone

C22H25FN2O2S — CID 38028139

IUPAC2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(C)c1ccc(C(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2O2S/c1-16(2)17-3-5-18(6-4-17)22(27)25-13-11-24(12-14-25)21(26)15-28-20-9-7-19(23)8-10-20/h3-10,16H,11-15H2,1-2H3
InChIKeyYHHJUCIYZNDTCZ-UHFFFAOYSA-N
MW400.52 g/mol
LogP4.03
Rot. Bonds5

About 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone

2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 38028139) has the molecular formula C22H25FN2O2S and a molecular weight of 400.52 g/mol. Its IUPAC name is 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
PubChem CID38028139
Molecular FormulaC22H25FN2O2S
Molecular Weight400.52 g/mol
Exact Mass400.16
IUPAC Name2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone
SMILESCC(C)c1ccc(C(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H25FN2O2S/c1-16(2)17-3-5-18(6-4-17)22(27)25-13-11-24(12-14-25)21(26)15-28-20-9-7-19(23)8-10-20/h3-10,16H,11-15H2,1-2H3
InChIKeyYHHJUCIYZNDTCZ-UHFFFAOYSA-N
XLogP4.03
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone (CID 38028139) is 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone is CC(C)c1ccc(C(=O)N2CCN(C(=O)CSc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is YHHJUCIYZNDTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O2S/c1-16(2)17-3-5-18(6-4-17)22(27)25-13-11-24(12-14-25)21(26)15-28-20-9-7-19(23)8-10-20/h3-10,16H,11-15H2,1-2H3.
What are the key properties of 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone?
2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 400.52 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)sulfanyl-1-[4-(4-propan-2-ylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 38028139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).