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

C21H25FN2O2S — CID 5053728

IUPAC3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCSCc2ccccc2F)CC1
InChIInChI=1S/C21H25FN2O2S/c1-26-20-9-5-4-8-19(20)23-11-13-24(14-12-23)21(25)10-15-27-16-17-6-2-3-7-18(17)22/h2-9H,10-16H2,1H3
InChIKeyCKBRAWQOILBSFL-UHFFFAOYSA-N
MW388.51 g/mol
LogP3.81
Rot. Bonds7

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

3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (PubChem CID 5053728) has the molecular formula C21H25FN2O2S and a molecular weight of 388.51 g/mol. Its IUPAC name is 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
PubChem CID5053728
Molecular FormulaC21H25FN2O2S
Molecular Weight388.51 g/mol
Exact Mass388.16
IUPAC Name3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one
SMILESCOc1ccccc1N1CCN(C(=O)CCSCc2ccccc2F)CC1
InChIInChI=1S/C21H25FN2O2S/c1-26-20-9-5-4-8-19(20)23-11-13-24(14-12-23)21(25)10-15-27-16-17-6-2-3-7-18(17)22/h2-9H,10-16H2,1H3
InChIKeyCKBRAWQOILBSFL-UHFFFAOYSA-N
XLogP3.81
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.51
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one (CID 5053728) is 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is COc1ccccc1N1CCN(C(=O)CCSCc2ccccc2F)CC1.
What is the InChIKey of 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is CKBRAWQOILBSFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O2S/c1-26-20-9-5-4-8-19(20)23-11-13-24(14-12-23)21(25)10-15-27-16-17-6-2-3-7-18(17)22/h2-9H,10-16H2,1H3.
What are the key properties of 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one?
3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 388.51 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluorophenyl)methylsulfanyl]-1-[4-(2-methoxyphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 5053728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).