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

C31H34BrN3O4 — CID 23748096

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

(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23748096) has the molecular formula C31H34BrN3O4 and a molecular weight of 592.53 g/mol. Its IUPAC name is (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23748096
• Molecular Formula: C31H34BrN3O4
• Molecular Weight: 592.53 g/mol
• Exact Mass: 591.17
• IUPAC Name: (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide
• SMILES: O=C(NN1CCCCC1)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
• InChI: InChI=1S/C31H34BrN3O4/c32-27-13-6-5-12-25(27)22-31(30(37)34-35-18-7-2-8-19-35)28(23-10-3-1-4-11-23)39-29(33-31)24-14-16-26(17-15-24)38-21-9-20-36/h1,3-6,10-17,28,36H,2,7-9,18-22H2,(H,34,37)/t28-,31-/m0/s1
• InChIKey: FWPLQOZYPCIUPE-IZEXYCQBSA-N
• XLogP: 5.23
• TPSA: 83.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.53
LogP ≤ 5	5.23
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-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide (CID 23748096) is (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide is O=C(NN1CCCCC1)[C@@]1(Cc2ccccc2Br)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.

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

The InChIKey is FWPLQOZYPCIUPE-IZEXYCQBSA-N. The full InChI is InChI=1S/C31H34BrN3O4/c32-27-13-6-5-12-25(27)22-31(30(37)34-35-18-7-2-8-19-35)28(23-10-3-1-4-11-23)39-29(33-31)24-14-16-26(17-15-24)38-21-9-20-36/h1,3-6,10-17,28,36H,2,7-9,18-22H2,(H,34,37)/t28-,31-/m0/s1.

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

(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 592.53 g/mol, XLogP of 5.23, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N-piperidin-1-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23748096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).