(4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

C29H30Cl2N6O4 — CID 23947605

About (4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide

(4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23947605) has the molecular formula C29H30Cl2N6O4 and a molecular weight of 597.50 g/mol. Its IUPAC name is (4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23947605
• Molecular Formula: C29H30Cl2N6O4
• Molecular Weight: 597.50 g/mol
• Exact Mass: 596.17
• IUPAC Name: (4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NNCCc2ccc(Cl)cc2Cl)COC(c2ccc(OCCCO)cc2)=N1
• InChI: InChI=1S/C29H30Cl2N6O4/c30-24-9-6-20(26(31)16-24)12-13-33-36-28(39)29(17-22-4-1-2-5-23(22)18-34-37-32)19-41-27(35-29)21-7-10-25(11-8-21)40-15-3-14-38/h1-2,4-11,16,33,38H,3,12-15,17-19H2,(H,36,39)/t29-/m0/s1
• InChIKey: MCCOFJHDQFXQDM-LJAQVGFWSA-N
• XLogP: 5.19
• TPSA: 140.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.50
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23947605) is (4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

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

The canonical SMILES for (4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=NCc1ccccc1C[C@@]1(C(=O)NNCCc2ccc(Cl)cc2Cl)COC(c2ccc(OCCCO)cc2)=N1.

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

The InChIKey is MCCOFJHDQFXQDM-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H30Cl2N6O4/c30-24-9-6-20(26(31)16-24)12-13-33-36-28(39)29(17-22-4-1-2-5-23(22)18-34-37-32)19-41-27(35-29)21-7-10-25(11-8-21)40-15-3-14-38/h1-2,4-11,16,33,38H,3,12-15,17-19H2,(H,36,39)/t29-/m0/s1.

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

(4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 597.50 g/mol, XLogP of 5.19, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23947605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).