(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione

C25H26N4O5 — CID 30735078

About (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione

(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 30735078) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
• PubChem CID: 30735078
• Molecular Formula: C25H26N4O5
• Molecular Weight: 462.51 g/mol
• Exact Mass: 462.19
• IUPAC Name: (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione
• SMILES: C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O
• InChI: InChI=1S/C25H26N4O5/c1-25(22-13-18-4-2-3-5-19(18)34-22)23(30)29(24(31)26-25)15-28-10-8-27(9-11-28)14-17-6-7-20-21(12-17)33-16-32-20/h2-7,12-13H,8-11,14-16H2,1H3,(H,26,31)/t25-/m0/s1
• InChIKey: BMDVQZVQXQRLPO-VWLOTQADSA-N
• XLogP: 2.70
• TPSA: 87.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.51
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione?

The IUPAC name of (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione (CID 30735078) is (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione.

What is the SMILES notation for (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione?

The canonical SMILES for (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione is C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CN2CCN(Cc3ccc4c(c3)OCO4)CC2)C1=O.

What is the InChIKey of (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione?

The InChIKey is BMDVQZVQXQRLPO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-25(22-13-18-4-2-3-5-19(18)34-22)23(30)29(24(31)26-25)15-28-10-8-27(9-11-28)14-17-6-7-20-21(12-17)33-16-32-20/h2-7,12-13H,8-11,14-16H2,1H3,(H,26,31)/t25-/m0/s1.

What are the key properties of (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione?

(5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 462.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methyl]-5-(1-benzofuran-2-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 30735078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).