2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone

C18H24N4OS — CID 90506462

IUPAC2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
SMILESCc1n[nH]c(C)c1N1CCN(C(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C18H24N4OS/c1-14-18(15(2)20-19-14)22-10-8-21(9-11-22)17(23)13-24-12-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3,(H,19,20)
InChIKeyTYKPPPOAMOQYAL-UHFFFAOYSA-N
MW344.48 g/mol
LogP2.61
Rot. Bonds5

About 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone

2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone (PubChem CID 90506462) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
PubChem CID90506462
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
SMILESCc1n[nH]c(C)c1N1CCN(C(=O)CSCc2ccccc2)CC1
InChIInChI=1S/C18H24N4OS/c1-14-18(15(2)20-19-14)22-10-8-21(9-11-22)17(23)13-24-12-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3,(H,19,20)
InChIKeyTYKPPPOAMOQYAL-UHFFFAOYSA-N
XLogP2.61
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-chlorophenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506507
1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 90506464
1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]pentan-1-one
CID 90506378
2-(3,4-dimethoxyphenyl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506465
4-(3,5-dimethyl-1H-pyrazol-4-yl)-N-(2-methylphenyl)piperazine-1-carboxamide
CID 90507025
1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-[(4-methylphenyl)methylsulfanyl]ethanone
CID 1208587
1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 90506459
3-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-oxopropyl]quinazolin-4-one
CID 90506363
3-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]propan-1-one
CID 90506359
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone
CID 90506533
2-benzylsulfanyl-1-[4-(4-nitrophenyl)piperazin-1-yl]ethanone
CID 3920924
1-[3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]-3-oxopropyl]pyrimidine-2,4-dione
CID 90506360

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone?
The IUPAC name of 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone (CID 90506462) is 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone is Cc1n[nH]c(C)c1N1CCN(C(=O)CSCc2ccccc2)CC1.
What is the InChIKey of 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone?
The InChIKey is TYKPPPOAMOQYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4OS/c1-14-18(15(2)20-19-14)22-10-8-21(9-11-22)17(23)13-24-12-16-6-4-3-5-7-16/h3-7H,8-13H2,1-2H3,(H,19,20).
What are the key properties of 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone?
2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone has a molecular weight of 344.48 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazin-1-yl]ethanone is sourced from PubChem (CID 90506462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).