1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one

C20H22ClFN2OS — CID 5053573

IUPAC1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
SMILESO=C(CCSCc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClFN2OS/c21-17-5-7-18(8-6-17)23-10-12-24(13-11-23)20(25)9-14-26-15-16-3-1-2-4-19(16)22/h1-8H,9-15H2
InChIKeyXKANDWRXQBCRNM-UHFFFAOYSA-N
MW392.93 g/mol
LogP4.45
Rot. Bonds6

About 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one

1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one (PubChem CID 5053573) has the molecular formula C20H22ClFN2OS and a molecular weight of 392.93 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
PubChem CID5053573
Molecular FormulaC20H22ClFN2OS
Molecular Weight392.93 g/mol
Exact Mass392.11
IUPAC Name1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one
SMILESO=C(CCSCc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H22ClFN2OS/c21-17-5-7-18(8-6-17)23-10-12-24(13-11-23)20(25)9-14-26-15-16-3-1-2-4-19(16)22/h1-8H,9-15H2
InChIKeyXKANDWRXQBCRNM-UHFFFAOYSA-N
XLogP4.45
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The IUPAC name of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one (CID 5053573) is 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one.
What is the SMILES notation for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The canonical SMILES for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one is O=C(CCSCc1ccccc1F)N1CCN(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
The InChIKey is XKANDWRXQBCRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClFN2OS/c21-17-5-7-18(8-6-17)23-10-12-24(13-11-23)20(25)9-14-26-15-16-3-1-2-4-19(16)22/h1-8H,9-15H2.
What are the key properties of 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one?
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one has a molecular weight of 392.93 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)piperazin-1-yl]-3-[(2-fluorophenyl)methylsulfanyl]propan-1-one is sourced from PubChem (CID 5053573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).