1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one

C19H21FN2OS — CID 783895

IUPAC1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H21FN2OS/c20-17-8-4-5-9-18(17)21-11-13-22(14-12-21)19(23)10-15-24-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyMINAIEYNOWLDLR-UHFFFAOYSA-N
MW344.45 g/mol
LogP3.66
Rot. Bonds5

About 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one

1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one (PubChem CID 783895) has the molecular formula C19H21FN2OS and a molecular weight of 344.45 g/mol. Its IUPAC name is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
PubChem CID783895
Molecular FormulaC19H21FN2OS
Molecular Weight344.45 g/mol
Exact Mass344.14
IUPAC Name1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one
SMILESO=C(CCSc1ccccc1)N1CCN(c2ccccc2F)CC1
InChIInChI=1S/C19H21FN2OS/c20-17-8-4-5-9-18(17)21-11-13-22(14-12-21)19(23)10-15-24-16-6-2-1-3-7-16/h1-9H,10-15H2
InChIKeyMINAIEYNOWLDLR-UHFFFAOYSA-N
XLogP3.66
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one?
The IUPAC name of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one (CID 783895) is 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one?
The canonical SMILES for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one is O=C(CCSc1ccccc1)N1CCN(c2ccccc2F)CC1.
What is the InChIKey of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one?
The InChIKey is MINAIEYNOWLDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN2OS/c20-17-8-4-5-9-18(17)21-11-13-22(14-12-21)19(23)10-15-24-16-6-2-1-3-7-16/h1-9H,10-15H2.
What are the key properties of 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one?
1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one has a molecular weight of 344.45 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-fluorophenyl)piperazin-1-yl]-3-phenylsulfanylpropan-1-one is sourced from PubChem (CID 783895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).