(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

C₁₉H₂₀N₂O₃S — CID 168838042

About (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione

(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (PubChem CID 168838042) has the molecular formula C₁₉H₂₀N₂O₃S and a molecular weight of 362.48 g/mol. Its IUPAC name is (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 168838042
• Molecular Formula: C₁₉H₂₀N₂O₃S
• Molecular Weight: 362.48 g/mol
• Exact Mass: 362.16
• IUPAC Name: (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
• SMILES: [2H]C([2H])([2H])C([2H])([2H])c1ccc(CCOc2ccc(C[C@@]3([2H])SC(=O)NC3=O)cc2)nc1
• InChI: InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1/i1D3,2D2,17D
• InChIKey: HYAFETHFCAUJAY-CPOJVRQXSA-N
• XLogP: 3.16
• TPSA: 68.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.48
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione (CID 168838042) is (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is [2H]C([2H])([2H])C([2H])([2H])c1ccc(CCOc2ccc(C[C@@]3([2H])SC(=O)NC3=O)cc2)nc1.

What is the InChIKey of (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is HYAFETHFCAUJAY-CPOJVRQXSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-2-13-3-6-15(20-12-13)9-10-24-16-7-4-14(5-8-16)11-17-18(22)21-19(23)25-17/h3-8,12,17H,2,9-11H2,1H3,(H,21,22,23)/t17-/m1/s1/i1D3,2D2,17D.

What are the key properties of (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione?

(5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 362.48 g/mol, XLogP of 3.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-deuterio-5-[[4-[2-[5-(1,1,2,2,2-pentadeuterioethyl)-2-pyridinyl]ethoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 168838042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168838042 — identifiers, structure, computed properties (public domain)

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