1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

C20H22N2O2S2 — CID 66575696

IUPAC1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
SMILESCSC1C(=O)N(Cc2ccccc2)C(SC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N2O2S2/c1-25-19-17(23)22(14-16-11-7-4-8-12-16)20(26-2)18(24)21(19)13-15-9-5-3-6-10-15/h3-12,19-20H,13-14H2,1-2H3
InChIKeyKBNKNAKLTFTNCZ-UHFFFAOYSA-N
MW386.54 g/mol
LogP3.44
Rot. Bonds6

About 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione

1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione (PubChem CID 66575696) has the molecular formula C20H22N2O2S2 and a molecular weight of 386.54 g/mol. Its IUPAC name is 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione.

Molecular Properties

Compound Name1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
PubChem CID66575696
Molecular FormulaC20H22N2O2S2
Molecular Weight386.54 g/mol
Exact Mass386.11
IUPAC Name1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
SMILESCSC1C(=O)N(Cc2ccccc2)C(SC)C(=O)N1Cc1ccccc1
InChIInChI=1S/C20H22N2O2S2/c1-25-19-17(23)22(14-16-11-7-4-8-12-16)20(26-2)18(24)21(19)13-15-9-5-3-6-10-15/h3-12,19-20H,13-14H2,1-2H3
InChIKeyKBNKNAKLTFTNCZ-UHFFFAOYSA-N
XLogP3.44
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.54
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The IUPAC name of 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione (CID 66575696) is 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione.
What is the SMILES notation for 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The canonical SMILES for 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione is CSC1C(=O)N(Cc2ccccc2)C(SC)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
The InChIKey is KBNKNAKLTFTNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O2S2/c1-25-19-17(23)22(14-16-11-7-4-8-12-16)20(26-2)18(24)21(19)13-15-9-5-3-6-10-15/h3-12,19-20H,13-14H2,1-2H3.
What are the key properties of 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione?
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione has a molecular weight of 386.54 g/mol, XLogP of 3.44, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione is sourced from PubChem (CID 66575696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).