(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione

C23H22N4O5S — CID 41208952

About (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione

(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione (PubChem CID 41208952) has the molecular formula C23H22N4O5S and a molecular weight of 466.52 g/mol. Its IUPAC name is (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
• PubChem CID: 41208952
• Molecular Formula: C23H22N4O5S
• Molecular Weight: 466.52 g/mol
• Exact Mass: 466.13
• IUPAC Name: (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione
• SMILES: C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O
• InChI: InChI=1S/C23H22N4O5S/c1-23(18-13-15-5-2-3-6-16(15)32-18)21(30)27(22(31)24-23)14-19(28)25-8-10-26(11-9-25)20(29)17-7-4-12-33-17/h2-7,12-13H,8-11,14H2,1H3,(H,24,31)/t23-/m0/s1
• InChIKey: XMQMQICHTKGTRW-QHCPKHFHSA-N
• XLogP: 2.25
• TPSA: 103.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.52
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione (CID 41208952) is (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione is C[C@@]1(c2cc3ccccc3o2)NC(=O)N(CC(=O)N2CCN(C(=O)c3cccs3)CC2)C1=O.

What is the InChIKey of (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione?

The InChIKey is XMQMQICHTKGTRW-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H22N4O5S/c1-23(18-13-15-5-2-3-6-16(15)32-18)21(30)27(22(31)24-23)14-19(28)25-8-10-26(11-9-25)20(29)17-7-4-12-33-17/h2-7,12-13H,8-11,14H2,1H3,(H,24,31)/t23-/m0/s1.

What are the key properties of (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione?

(5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione has a molecular weight of 466.52 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-(1-benzofuran-2-yl)-5-methyl-3-[2-oxo-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 41208952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).