3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione

C16H16N2O2S — CID 66353532

IUPAC3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione
SMILESCC1C(=O)NC(Cc2ccccc2)C(=O)N1c1ccsc1
InChIInChI=1S/C16H16N2O2S/c1-11-15(19)17-14(9-12-5-3-2-4-6-12)16(20)18(11)13-7-8-21-10-13/h2-8,10-11,14H,9H2,1H3,(H,17,19)
InChIKeyKPRGOSBRFSJMEX-UHFFFAOYSA-N
MW300.38 g/mol
LogP2.21
Rot. Bonds3

About 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione

3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione (PubChem CID 66353532) has the molecular formula C16H16N2O2S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione
PubChem CID66353532
Molecular FormulaC16H16N2O2S
Molecular Weight300.38 g/mol
Exact Mass300.09
IUPAC Name3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione
SMILESCC1C(=O)NC(Cc2ccccc2)C(=O)N1c1ccsc1
InChIInChI=1S/C16H16N2O2S/c1-11-15(19)17-14(9-12-5-3-2-4-6-12)16(20)18(11)13-7-8-21-10-13/h2-8,10-11,14H,9H2,1H3,(H,17,19)
InChIKeyKPRGOSBRFSJMEX-UHFFFAOYSA-N
XLogP2.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione?
The IUPAC name of 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione (CID 66353532) is 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione.
What is the SMILES notation for 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione?
The canonical SMILES for 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione is CC1C(=O)NC(Cc2ccccc2)C(=O)N1c1ccsc1.
What is the InChIKey of 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione?
The InChIKey is KPRGOSBRFSJMEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2S/c1-11-15(19)17-14(9-12-5-3-2-4-6-12)16(20)18(11)13-7-8-21-10-13/h2-8,10-11,14H,9H2,1H3,(H,17,19).
What are the key properties of 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione?
3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione has a molecular weight of 300.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-methyl-1-thiophen-3-ylpiperazine-2,5-dione is sourced from PubChem (CID 66353532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).