(5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione

C26H31FN4O3S — CID 42434168

About (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione

(5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42434168) has the molecular formula C26H31FN4O3S and a molecular weight of 498.62 g/mol. Its IUPAC name is (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
• PubChem CID: 42434168
• Molecular Formula: C26H31FN4O3S
• Molecular Weight: 498.62 g/mol
• Exact Mass: 498.21
• IUPAC Name: (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione
• SMILES: CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)/C=C/c3cccs3)CC2)C1=O
• InChI: InChI=1S/C26H31FN4O3S/c1-29(2)14-15-31-24(33)26(28-25(31)34,18-19-5-3-6-21(27)17-19)20-10-12-30(13-11-20)23(32)9-8-22-7-4-16-35-22/h3-9,16-17,20H,10-15,18H2,1-2H3,(H,28,34)/b9-8+/t26-/m1/s1
• InChIKey: CWZNKGLNOHGMPV-ZPLOFBHDSA-N
• XLogP: 3.23
• TPSA: 72.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.62
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The IUPAC name of (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42434168) is (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione is CN(C)CCN1C(=O)N[C@](Cc2cccc(F)c2)(C2CCN(C(=O)/C=C/c3cccs3)CC2)C1=O.

What is the InChIKey of (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

The InChIKey is CWZNKGLNOHGMPV-ZPLOFBHDSA-N. The full InChI is InChI=1S/C26H31FN4O3S/c1-29(2)14-15-31-24(33)26(28-25(31)34,18-19-5-3-6-21(27)17-19)20-10-12-30(13-11-20)23(32)9-8-22-7-4-16-35-22/h3-9,16-17,20H,10-15,18H2,1-2H3,(H,28,34)/b9-8+/t26-/m1/s1.

What are the key properties of (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione?

(5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 498.62 g/mol, XLogP of 3.23, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-3-[2-(dimethylamino)ethyl]-5-[(3-fluorophenyl)methyl]-5-[1-[(E)-3-thiophen-2-ylprop-2-enoyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42434168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).