2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

C28H29N3O2 — CID 10895469

About 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (PubChem CID 10895469) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
• PubChem CID: 10895469
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline
• SMILES: CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](Cc3ccccc3)CO2)=N1
• InChI: InChI=1S/C28H29N3O2/c1-19(2)26-18-33-28(31-26)23-13-7-9-15-25(23)30-24-14-8-6-12-22(24)27-29-21(17-32-27)16-20-10-4-3-5-11-20/h3-15,19,21,26,30H,16-18H2,1-2H3/t21-,26+/m0/s1
• InChIKey: JYNSWHDXGNEIKF-HFZDXXHNSA-N
• XLogP: 5.62
• TPSA: 55.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline (CID 10895469) is 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline.

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

The canonical SMILES for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is CC(C)[C@H]1COC(c2ccccc2Nc2ccccc2C2=N[C@@H](Cc3ccccc3)CO2)=N1.

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

The InChIKey is JYNSWHDXGNEIKF-HFZDXXHNSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-19(2)26-18-33-28(31-26)23-13-7-9-15-25(23)30-24-14-8-6-12-22(24)27-29-21(17-32-27)16-20-10-4-3-5-11-20/h3-15,19,21,26,30H,16-18H2,1-2H3/t21-,26+/m0/s1.

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

2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline has a molecular weight of 439.56 g/mol, XLogP of 5.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-benzyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[2-[(4S)-4-propan-2-yl-4,5-dihydro-1,3-oxazol-2-yl]phenyl]aniline is sourced from PubChem (CID 10895469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).