2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol

C22H29FN2O2S — CID 51635495

About 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol (PubChem CID 51635495) has the molecular formula C22H29FN2O2S and a molecular weight of 404.55 g/mol. Its IUPAC name is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
• PubChem CID: 51635495
• Molecular Formula: C22H29FN2O2S
• Molecular Weight: 404.55 g/mol
• Exact Mass: 404.19
• IUPAC Name: 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
• SMILES: COc1ccc(CN2CCN(Cc3cccc(SC)c3)C[C@@H]2CCO)c(F)c1
• InChI: InChI=1S/C22H29FN2O2S/c1-27-20-7-6-18(22(23)13-20)15-25-10-9-24(16-19(25)8-11-26)14-17-4-3-5-21(12-17)28-2/h3-7,12-13,19,26H,8-11,14-16H2,1-2H3/t19-/m0/s1
• InChIKey: BVBRCFFEJDSXBO-IBGZPJMESA-N
• XLogP: 3.62
• TPSA: 35.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.55
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?

The IUPAC name of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol (CID 51635495) is 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol.

What is the SMILES notation for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?

The canonical SMILES for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol is COc1ccc(CN2CCN(Cc3cccc(SC)c3)C[C@@H]2CCO)c(F)c1.

What is the InChIKey of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?

The InChIKey is BVBRCFFEJDSXBO-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29FN2O2S/c1-27-20-7-6-18(22(23)13-20)15-25-10-9-24(16-19(25)8-11-26)14-17-4-3-5-21(12-17)28-2/h3-7,12-13,19,26H,8-11,14-16H2,1-2H3/t19-/m0/s1.

What are the key properties of 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol?

2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol has a molecular weight of 404.55 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[(3-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol is sourced from PubChem (CID 51635495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).