(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide

C28H27Cl2N5O4 — CID 23920122

About (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide (PubChem CID 23920122) has the molecular formula C28H27Cl2N5O4 and a molecular weight of 568.46 g/mol. Its IUPAC name is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide
• PubChem CID: 23920122
• Molecular Formula: C28H27Cl2N5O4
• Molecular Weight: 568.46 g/mol
• Exact Mass: 567.14
• IUPAC Name: (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide
• SMILES: CNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C28H27Cl2N5O4/c1-32-27(37)28(16-19-5-2-3-6-20(19)17-33-35-31)25(23-12-9-21(29)15-24(23)30)39-26(34-28)18-7-10-22(11-8-18)38-14-4-13-36/h2-3,5-12,15,25,36H,4,13-14,16-17H2,1H3,(H,32,37)/t25-,28-/m1/s1
• InChIKey: JPQJIXACWDMUTC-LEAFIULHSA-N
• XLogP: 5.81
• TPSA: 128.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.46
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide?

The IUPAC name of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide (CID 23920122) is (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide.

What is the SMILES notation for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide?

The canonical SMILES for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide is CNC(=O)[C@]1(Cc2ccccc2CN=[N+]=[N-])N=C(c2ccc(OCCCO)cc2)O[C@@H]1c1ccc(Cl)cc1Cl.

What is the InChIKey of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide?

The InChIKey is JPQJIXACWDMUTC-LEAFIULHSA-N. The full InChI is InChI=1S/C28H27Cl2N5O4/c1-32-27(37)28(16-19-5-2-3-6-20(19)17-33-35-31)25(23-12-9-21(29)15-24(23)30)39-26(34-28)18-7-10-22(11-8-18)38-14-4-13-36/h2-3,5-12,15,25,36H,4,13-14,16-17H2,1H3,(H,32,37)/t25-,28-/m1/s1.

What are the key properties of (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide?

(4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide has a molecular weight of 568.46 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5R)-4-[[2-(azidomethyl)phenyl]methyl]-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5H-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 23920122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).