6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one

C26H36N2O2S2 — CID 169316121

IUPAC6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one
SMILES[2H]C(O)(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(=O)N1CCNCC1
InChIInChI=1S/C26H36N2O2S2/c29-24(19-26(30)28-16-14-27-15-17-28)11-12-25(32-21-23-9-5-2-6-10-23)13-18-31-20-22-7-3-1-4-8-22/h1-10,24-25,27,29H,11-21H2/i24D
InChIKeyPJTRPUJYNYIDAD-CORJAIEOSA-N
MW473.73 g/mol
LogP4.57
Rot. Bonds13

About 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one

6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one (PubChem CID 169316121) has the molecular formula C26H36N2O2S2 and a molecular weight of 473.73 g/mol. Its IUPAC name is 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one.

Molecular Properties

Compound Name6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one
PubChem CID169316121
Molecular FormulaC26H36N2O2S2
Molecular Weight473.73 g/mol
Exact Mass473.23
IUPAC Name6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one
SMILES[2H]C(O)(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(=O)N1CCNCC1
InChIInChI=1S/C26H36N2O2S2/c29-24(19-26(30)28-16-14-27-15-17-28)11-12-25(32-21-23-9-5-2-6-10-23)13-18-31-20-22-7-3-1-4-8-22/h1-10,24-25,27,29H,11-21H2/i24D
InChIKeyPJTRPUJYNYIDAD-CORJAIEOSA-N
XLogP4.57
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.73
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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(3R,6S)-N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 93976962
(3S,6R)-N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 93976963
(3S,6S)-N-(3-cyclohexyloxypropyl)-6-[(2-fluorophenyl)methyl]-5-oxothiomorpholine-3-carboxamide
CID 93976964
N-[2-(2-hydroxy-3-piperidin-1-ylpropyl)sulfanylethyl]-2-phenylacetamide
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3-Benzylsulfanyl-6-hydroxy-3-methyl-1-piperazin-1-ylhexan-1-one
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Frequently Asked Questions

What is the IUPAC name of 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one?
The IUPAC name of 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one (CID 169316121) is 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one.
What is the SMILES notation for 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one?
The canonical SMILES for 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one is [2H]C(O)(CCC(CCSCc1ccccc1)SCc1ccccc1)CC(=O)N1CCNCC1.
What is the InChIKey of 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one?
The InChIKey is PJTRPUJYNYIDAD-CORJAIEOSA-N. The full InChI is InChI=1S/C26H36N2O2S2/c29-24(19-26(30)28-16-14-27-15-17-28)11-12-25(32-21-23-9-5-2-6-10-23)13-18-31-20-22-7-3-1-4-8-22/h1-10,24-25,27,29H,11-21H2/i24D.
What are the key properties of 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one?
6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one has a molecular weight of 473.73 g/mol, XLogP of 4.57, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-bis(benzylsulfanyl)-3-deuterio-3-hydroxy-1-piperazin-1-yloctan-1-one is sourced from PubChem (CID 169316121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).