2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol

C21H27FN2OS — CID 45176097

IUPAC2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ccc(CN2CCN(Cc3ccccc3F)C(CCO)C2)cc1
InChIInChI=1S/C21H27FN2OS/c1-26-20-8-6-17(7-9-20)14-23-11-12-24(19(16-23)10-13-25)15-18-4-2-3-5-21(18)22/h2-9,19,25H,10-16H2,1H3
InChIKeyREGPRCAUHNQXCI-UHFFFAOYSA-N
MW374.52 g/mol
LogP3.62
Rot. Bonds7

About 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol

2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 45176097) has the molecular formula C21H27FN2OS and a molecular weight of 374.52 g/mol. Its IUPAC name is 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
PubChem CID45176097
Molecular FormulaC21H27FN2OS
Molecular Weight374.52 g/mol
Exact Mass374.18
IUPAC Name2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
SMILESCSc1ccc(CN2CCN(Cc3ccccc3F)C(CCO)C2)cc1
InChIInChI=1S/C21H27FN2OS/c1-26-20-8-6-17(7-9-20)14-23-11-12-24(19(16-23)10-13-25)15-18-4-2-3-5-21(18)22/h2-9,19,25H,10-16H2,1H3
InChIKeyREGPRCAUHNQXCI-UHFFFAOYSA-N
XLogP3.62
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.52
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The IUPAC name of 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol (CID 45176097) is 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The canonical SMILES for 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol is CSc1ccc(CN2CCN(Cc3ccccc3F)C(CCO)C2)cc1.
What is the InChIKey of 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
The InChIKey is REGPRCAUHNQXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN2OS/c1-26-20-8-6-17(7-9-20)14-23-11-12-24(19(16-23)10-13-25)15-18-4-2-3-5-21(18)22/h2-9,19,25H,10-16H2,1H3.
What are the key properties of 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?
2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 374.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-fluorophenyl)methyl]-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 45176097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).