3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione

C26H26N2O2S — CID 68790148

IUPAC3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione
SMILESCc1ccc(-c2ccccc2C=C2C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)s1
InChIInChI=1S/C26H26N2O2S/c1-18-14-15-23(31-18)21-13-9-8-12-20(21)16-22-24(29)28(4)26(2,25(30)27(22)3)17-19-10-6-5-7-11-19/h5-16H,17H2,1-4H3
InChIKeyZOXWBJQWEWWSKB-UHFFFAOYSA-N
MW430.57 g/mol
LogP5.00
Rot. Bonds4

About 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione

3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione (PubChem CID 68790148) has the molecular formula C26H26N2O2S and a molecular weight of 430.57 g/mol. Its IUPAC name is 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione
PubChem CID68790148
Molecular FormulaC26H26N2O2S
Molecular Weight430.57 g/mol
Exact Mass430.17
IUPAC Name3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione
SMILESCc1ccc(-c2ccccc2C=C2C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)s1
InChIInChI=1S/C26H26N2O2S/c1-18-14-15-23(31-18)21-13-9-8-12-20(21)16-22-24(29)28(4)26(2,25(30)27(22)3)17-19-10-6-5-7-11-19/h5-16H,17H2,1-4H3
InChIKeyZOXWBJQWEWWSKB-UHFFFAOYSA-N
XLogP5.00
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.57
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione?
The IUPAC name of 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione (CID 68790148) is 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione is Cc1ccc(-c2ccccc2C=C2C(=O)N(C)C(C)(Cc3ccccc3)C(=O)N2C)s1.
What is the InChIKey of 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione?
The InChIKey is ZOXWBJQWEWWSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O2S/c1-18-14-15-23(31-18)21-13-9-8-12-20(21)16-22-24(29)28(4)26(2,25(30)27(22)3)17-19-10-6-5-7-11-19/h5-16H,17H2,1-4H3.
What are the key properties of 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione?
3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione has a molecular weight of 430.57 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1,3,4-trimethyl-6-[[2-(5-methylthiophen-2-yl)phenyl]methylidene]piperazine-2,5-dione is sourced from PubChem (CID 68790148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).