2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone

C18H24N4OS — CID 52907342

IUPAC2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C18H24N4OS/c23-18(16-24-15-17-5-2-1-3-6-17)21-12-9-20(10-13-21)11-14-22-8-4-7-19-22/h1-8H,9-16H2
InChIKeyQBKTUEMOKMNNKE-UHFFFAOYSA-N
MW344.48 g/mol
LogP1.96
Rot. Bonds7

About 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone

2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone (PubChem CID 52907342) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
PubChem CID52907342
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone
SMILESO=C(CSCc1ccccc1)N1CCN(CCn2cccn2)CC1
InChIInChI=1S/C18H24N4OS/c23-18(16-24-15-17-5-2-1-3-6-17)21-12-9-20(10-13-21)11-14-22-8-4-7-19-22/h1-8H,9-16H2
InChIKeyQBKTUEMOKMNNKE-UHFFFAOYSA-N
XLogP1.96
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone (CID 52907342) is 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone is O=C(CSCc1ccccc1)N1CCN(CCn2cccn2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is QBKTUEMOKMNNKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c23-18(16-24-15-17-5-2-1-3-6-17)21-12-9-20(10-13-21)11-14-22-8-4-7-19-22/h1-8H,9-16H2.
What are the key properties of 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 344.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(2-pyrazol-1-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 52907342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).