4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide

C25H25N3O4 — CID 53135627

IUPAC4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)o1
InChIInChI=1S/C25H25N3O4/c1-18-7-12-22(32-18)15-26-23(29)21-10-8-20(9-11-21)17-28-14-13-27(24(30)25(28)31)16-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3,(H,26,29)
InChIKeyRFGJSVHKKFHKKN-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.89
Rot. Bonds7

About 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide

4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide (PubChem CID 53135627) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide.

Molecular Properties

Compound Name4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
PubChem CID53135627
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Name4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
SMILESCc1ccc(CNC(=O)c2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)o1
InChIInChI=1S/C25H25N3O4/c1-18-7-12-22(32-18)15-26-23(29)21-10-8-20(9-11-21)17-28-14-13-27(24(30)25(28)31)16-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3,(H,26,29)
InChIKeyRFGJSVHKKFHKKN-UHFFFAOYSA-N
XLogP2.89
TPSA82.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731652
1-benzyl-N-[(5-methylfuran-2-yl)methyl]-3,6-dihydro-2H-pyridine-4-carboxamide
CID 53051132
4-[(4-ethyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]benzamide
CID 53135695
4-[(2-benzylsulfanylimidazo[4,5-b]pyridin-3-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 20887418
N-[(4-fluorophenyl)methyl]-4-[(4-methyl-2,3-dioxopiperazin-1-yl)methyl]benzamide
CID 53135372
N-[(5-methylfuran-2-yl)methyl]-5-[(3-methylphenyl)methyl]-4-oxo-7,8-dihydro-6H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
CID 53029195
6-benzyl-N-[(5-methylfuran-2-yl)methyl]-5,7-dihydro-4H-pyrazolo[1,5-c]pyrimidine-2-carboxamide
CID 71768476
4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-(2-fluoro-4-methylphenyl)benzamide
CID 53135615
4-[[4-[(4-fluorophenyl)methyl]-2,3-dioxopiperazin-1-yl]methyl]-N-(pyridin-3-ylmethyl)benzamide
CID 53135643
N-[(5-methylfuran-2-yl)methyl]-4-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 20973698
3,4-dichloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731633
2-chloro-N-[(5-methylfuran-2-yl)methyl]benzamide
CID 110731650

Frequently Asked Questions

What is the IUPAC name of 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The IUPAC name of 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide (CID 53135627) is 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide.
What is the SMILES notation for 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The canonical SMILES for 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide is Cc1ccc(CNC(=O)c2ccc(CN3CCN(Cc4ccccc4)C(=O)C3=O)cc2)o1.
What is the InChIKey of 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
The InChIKey is RFGJSVHKKFHKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-18-7-12-22(32-18)15-26-23(29)21-10-8-20(9-11-21)17-28-14-13-27(24(30)25(28)31)16-19-5-3-2-4-6-19/h2-12H,13-17H2,1H3,(H,26,29).
What are the key properties of 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide?
4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide has a molecular weight of 431.49 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-benzyl-2,3-dioxopiperazin-1-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]benzamide is sourced from PubChem (CID 53135627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).