3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

C20H25N3OS — CID 90650755

IUPAC3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H25N3OS/c24-20(9-15-25-17-18-6-2-1-3-7-18)23-13-11-22(12-14-23)16-19-8-4-5-10-21-19/h1-8,10H,9,11-17H2
InChIKeyOIEUGMGOCUWZQJ-UHFFFAOYSA-N
MW355.51 g/mol
LogP3.05
Rot. Bonds7

About 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one

3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one (PubChem CID 90650755) has the molecular formula C20H25N3OS and a molecular weight of 355.51 g/mol. Its IUPAC name is 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
PubChem CID90650755
Molecular FormulaC20H25N3OS
Molecular Weight355.51 g/mol
Exact Mass355.17
IUPAC Name3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
SMILESO=C(CCSCc1ccccc1)N1CCN(Cc2ccccn2)CC1
InChIInChI=1S/C20H25N3OS/c24-20(9-15-25-17-18-6-2-1-3-7-18)23-13-11-22(12-14-23)16-19-8-4-5-10-21-19/h1-8,10H,9,11-17H2
InChIKeyOIEUGMGOCUWZQJ-UHFFFAOYSA-N
XLogP3.05
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.51
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-piperazin-1-yl-3-(pyridin-2-ylmethylsulfanyl)propan-1-one
CID 119403304
3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230248
5-amino-4-methyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]pentan-1-one
CID 82013925
3,3-diphenyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 14960357
2-(methylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 54869774
3-benzylsulfanyl-1-[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 118761100
1-[3-oxo-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propyl]pyrazole-3-carboxylic acid
CID 19470852
3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
CID 91831465
N-phenylmethoxy-4-(pyridin-2-ylmethyl)piperazine-1-carboxamide
CID 86816169
3-benzylsulfanyl-1-(4-pyridin-4-ylpiperidin-1-yl)propan-1-one
CID 91839545
2-(cyclopropylamino)-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 60938982
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one (CID 90650755) is 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one is O=C(CCSCc1ccccc1)N1CCN(Cc2ccccn2)CC1.
What is the InChIKey of 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
The InChIKey is OIEUGMGOCUWZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3OS/c24-20(9-15-25-17-18-6-2-1-3-7-18)23-13-11-22(12-14-23)16-19-8-4-5-10-21-19/h1-8,10H,9,11-17H2.
What are the key properties of 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one?
3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one has a molecular weight of 355.51 g/mol, XLogP of 3.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-1-[4-(pyridin-2-ylmethyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 90650755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).