1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone

C27H32N2O3 — CID 58977592

About 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone

1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone (PubChem CID 58977592) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone
• PubChem CID: 58977592
• Molecular Formula: C27H32N2O3
• Molecular Weight: 432.56 g/mol
• Exact Mass: 432.24
• IUPAC Name: 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone
• SMILES: CC(=O)[C@H]1CCNCC1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1
• InChI: InChI=1S/C27H32N2O3/c1-19(30)25-14-16-28-18-23(25)11-8-21-9-12-24(13-10-21)31-17-15-26-20(2)32-27(29-26)22-6-4-3-5-7-22/h3-7,9-10,12-13,23,25,28H,8,11,14-18H2,1-2H3/t23?,25-/m1/s1
• InChIKey: OSCVOYCFBXTTKG-XSWBTSGESA-N
• XLogP: 5.02
• TPSA: 64.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.56
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone?

The IUPAC name of 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone (CID 58977592) is 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone.

What is the SMILES notation for 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone?

The canonical SMILES for 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone is CC(=O)[C@H]1CCNCC1CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.

What is the InChIKey of 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone?

The InChIKey is OSCVOYCFBXTTKG-XSWBTSGESA-N. The full InChI is InChI=1S/C27H32N2O3/c1-19(30)25-14-16-28-18-23(25)11-8-21-9-12-24(13-10-21)31-17-15-26-20(2)32-27(29-26)22-6-4-3-5-7-22/h3-7,9-10,12-13,23,25,28H,8,11,14-18H2,1-2H3/t23?,25-/m1/s1.

What are the key properties of 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone?

1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone has a molecular weight of 432.56 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4S)-3-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]piperidin-4-yl]ethanone is sourced from PubChem (CID 58977592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).