5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione

C23H28N2O4S — CID 58763369

About 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione

5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (PubChem CID 58763369) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
• PubChem CID: 58763369
• Molecular Formula: C23H28N2O4S
• Molecular Weight: 428.55 g/mol
• Exact Mass: 428.18
• IUPAC Name: 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione
• SMILES: Cc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CCC4SC(=O)NC4=O)C3)c(C)o2)cc1
• InChI: InChI=1S/C23H28N2O4S/c1-14-6-9-17(10-7-14)22-24-19(15(2)29-22)13-28-18-5-3-4-16(12-18)8-11-20-21(26)25-23(27)30-20/h6-7,9-10,16,18,20H,3-5,8,11-13H2,1-2H3,(H,25,26,27)/t16-,18-,20?/m1/s1
• InChIKey: ZDHJIAKYVHMVQM-PGBVBIMESA-N
• XLogP: 5.17
• TPSA: 81.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?

The IUPAC name of 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione (CID 58763369) is 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is Cc1ccc(-c2nc(CO[C@@H]3CCC[C@H](CCC4SC(=O)NC4=O)C3)c(C)o2)cc1.

What is the InChIKey of 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?

The InChIKey is ZDHJIAKYVHMVQM-PGBVBIMESA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-14-6-9-17(10-7-14)22-24-19(15(2)29-22)13-28-18-5-3-4-16(12-18)8-11-20-21(26)25-23(27)30-20/h6-7,9-10,16,18,20H,3-5,8,11-13H2,1-2H3,(H,25,26,27)/t16-,18-,20?/m1/s1.

What are the key properties of 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione?

5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione has a molecular weight of 428.55 g/mol, XLogP of 5.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(1R,3R)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methoxy]cyclohexyl]ethyl]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58763369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).