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

C28H29BrN2O6 — CID 23947264

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (PubChem CID 23947264) has the molecular formula C28H29BrN2O6 and a molecular weight of 569.45 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23947264
• Molecular Formula: C28H29BrN2O6
• Molecular Weight: 569.45 g/mol
• Exact Mass: 568.12
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide
• SMILES: CONC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1
• InChI: InChI=1S/C28H29BrN2O6/c1-34-24-6-3-5-21(17-24)25-28(27(33)31-35-2,18-19-7-11-22(29)12-8-19)30-26(37-25)20-9-13-23(14-10-20)36-16-4-15-32/h3,5-14,17,25,32H,4,15-16,18H2,1-2H3,(H,31,33)/t25-,28-/m0/s1
• InChIKey: RFROMBFVVBINRR-LSYYVWMOSA-N
• XLogP: 4.40
• TPSA: 98.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.45
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide (CID 23947264) is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is CONC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1cccc(OC)c1.

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

The InChIKey is RFROMBFVVBINRR-LSYYVWMOSA-N. The full InChI is InChI=1S/C28H29BrN2O6/c1-34-24-6-3-5-21(17-24)25-28(27(33)31-35-2,18-19-7-11-22(29)12-8-19)30-26(37-25)20-9-13-23(14-10-20)36-16-4-15-32/h3,5-14,17,25,32H,4,15-16,18H2,1-2H3,(H,31,33)/t25-,28-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide has a molecular weight of 569.45 g/mol, XLogP of 4.40, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-methoxy-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23947264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).