2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole

C26H28N4O3 — CID 11015736

About 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole

2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole (PubChem CID 11015736) has the molecular formula C26H28N4O3 and a molecular weight of 444.54 g/mol. Its IUPAC name is 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole.

Molecular Properties

• Compound Name: 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole
• PubChem CID: 11015736
• Molecular Formula: C26H28N4O3
• Molecular Weight: 444.54 g/mol
• Exact Mass: 444.22
• IUPAC Name: 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole
• SMILES: CC(C)[C@H]1COC(c2cccc(-c3nnc(-c4cccc(C5=N[C@@H](C(C)C)CO5)c4)o3)c2)=N1
• InChI: InChI=1S/C26H28N4O3/c1-15(2)21-13-31-23(27-21)17-7-5-9-19(11-17)25-29-30-26(33-25)20-10-6-8-18(12-20)24-28-22(14-32-24)16(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3/t21-,22-/m1/s1
• InChIKey: DMFJNGLXRUCAAH-FGZHOGPDSA-N
• XLogP: 5.01
• TPSA: 82.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.54
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole?

The IUPAC name of 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole (CID 11015736) is 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole.

What is the SMILES notation for 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole?

The canonical SMILES for 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole is CC(C)[C@H]1COC(c2cccc(-c3nnc(-c4cccc(C5=N[C@@H](C(C)C)CO5)c4)o3)c2)=N1.

What is the InChIKey of 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole?

The InChIKey is DMFJNGLXRUCAAH-FGZHOGPDSA-N. The full InChI is InChI=1S/C26H28N4O3/c1-15(2)21-13-31-23(27-21)17-7-5-9-19(11-17)25-29-30-26(33-25)20-10-6-8-18(12-20)24-28-22(14-32-24)16(3)4/h5-12,15-16,21-22H,13-14H2,1-4H3/t21-,22-/m1/s1.

What are the key properties of 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole?

2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole has a molecular weight of 444.54 g/mol, XLogP of 5.01, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-bis[3-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 11015736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).