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

C25H30BrN3O5 — CID 23835552

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23835552) has the molecular formula C25H30BrN3O5 and a molecular weight of 532.44 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23835552
• Molecular Formula: C25H30BrN3O5
• Molecular Weight: 532.44 g/mol
• Exact Mass: 531.14
• IUPAC Name: (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide
• SMILES: C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccc(Br)cc1)C(=O)NN1CCOCC1
• InChI: InChI=1S/C25H30BrN3O5/c1-18-25(17-19-3-7-21(26)8-4-19,24(31)28-29-11-15-32-16-12-29)27-23(34-18)20-5-9-22(10-6-20)33-14-2-13-30/h3-10,18,30H,2,11-17H2,1H3,(H,28,31)/t18-,25-/m0/s1
• InChIKey: AHWAVPVDIALCCR-BVZFJXPGSA-N
• XLogP: 2.72
• TPSA: 92.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.44
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide (CID 23835552) is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(Cc1ccc(Br)cc1)C(=O)NN1CCOCC1.

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

The InChIKey is AHWAVPVDIALCCR-BVZFJXPGSA-N. The full InChI is InChI=1S/C25H30BrN3O5/c1-18-25(17-19-3-7-21(26)8-4-19,24(31)28-29-11-15-32-16-12-29)27-23(34-18)20-5-9-22(10-6-20)33-14-2-13-30/h3-10,18,30H,2,11-17H2,1H3,(H,28,31)/t18-,25-/m0/s1.

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 532.44 g/mol, XLogP of 2.72, 9 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]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23835552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).