(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

C20H23FN2OS — CID 1318184

IUPAC(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](SCc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2OS/c1-16(25-15-17-5-3-2-4-6-17)20(24)23-13-11-22(12-14-23)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3/t16-/m1/s1
InChIKeyCSDFLQXWYLARDE-MRXNPFEDSA-N
MW358.48 g/mol
LogP3.80
Rot. Bonds5

About (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one

(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (PubChem CID 1318184) has the molecular formula C20H23FN2OS and a molecular weight of 358.48 g/mol. Its IUPAC name is (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
PubChem CID1318184
Molecular FormulaC20H23FN2OS
Molecular Weight358.48 g/mol
Exact Mass358.15
IUPAC Name(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
SMILESC[C@@H](SCc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN2OS/c1-16(25-15-17-5-3-2-4-6-17)20(24)23-13-11-22(12-14-23)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3/t16-/m1/s1
InChIKeyCSDFLQXWYLARDE-MRXNPFEDSA-N
XLogP3.80
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
(2S)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 22691202
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17496772
2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119827481
2-benzylsulfanyl-1-[4-(2-fluorophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55770764
2-[4-[(2R)-2-benzylsulfanylpropanoyl]piperazin-1-yl]-N-methylacetamide
CID 94789663
2-bromo-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 58778042
2-(4-fluorophenyl)-N-[(2S)-1-oxo-1-(4-phenylpiperazin-1-yl)propan-2-yl]acetamide
CID 110347997
(2R)-2-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one;dihydrochloride
CID 119827512
(2S)-2-benzylsulfanyl-N-[4-(4-methylpiperazin-1-yl)phenyl]propanamide
CID 52646335

Frequently Asked Questions

What is the IUPAC name of (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one (CID 1318184) is (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is C[C@@H](SCc1ccccc1)C(=O)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
The InChIKey is CSDFLQXWYLARDE-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H23FN2OS/c1-16(25-15-17-5-3-2-4-6-17)20(24)23-13-11-22(12-14-23)19-9-7-18(21)8-10-19/h2-10,16H,11-15H2,1H3/t16-/m1/s1.
What are the key properties of (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one?
(2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one has a molecular weight of 358.48 g/mol, XLogP of 3.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-benzylsulfanyl-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 1318184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).