(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide

C37H39N3O4 — CID 23891298

About (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide

(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23891298) has the molecular formula C37H39N3O4 and a molecular weight of 589.74 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23891298
• Molecular Formula: C37H39N3O4
• Molecular Weight: 589.74 g/mol
• Exact Mass: 589.29
• IUPAC Name: (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NN1CCCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1
• InChI: InChI=1S/C37H39N3O4/c41-25-10-26-43-33-21-19-32(20-22-33)35-38-37(27-28-11-4-1-5-12-28,36(42)39-40-23-8-3-9-24-40)34(44-35)31-17-15-30(16-18-31)29-13-6-2-7-14-29/h1-2,4-7,11-22,34,41H,3,8-10,23-27H2,(H,39,42)/t34-,37-/m0/s1
• InChIKey: JDEBSJFKRMDAQA-UNVMMQEESA-N
• XLogP: 6.13
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.74
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide (CID 23891298) is (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide is O=C(NN1CCCCC1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccc(-c2ccccc2)cc1.

What is the InChIKey of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is JDEBSJFKRMDAQA-UNVMMQEESA-N. The full InChI is InChI=1S/C37H39N3O4/c41-25-10-26-43-33-21-19-32(20-22-33)35-38-37(27-28-11-4-1-5-12-28,36(42)39-40-23-8-3-9-24-40)34(44-35)31-17-15-30(16-18-31)29-13-6-2-7-14-29/h1-2,4-7,11-22,34,41H,3,8-10,23-27H2,(H,39,42)/t34-,37-/m0/s1.

What are the key properties of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 589.74 g/mol, XLogP of 6.13, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23891298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).