(4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide

C27H33N3O4 — CID 23777834

About (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777834) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23777834
• Molecular Formula: C27H33N3O4
• Molecular Weight: 463.58 g/mol
• Exact Mass: 463.25
• IUPAC Name: (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
• SMILES: C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(C/C=C/c1ccccc1)C(=O)NNCC1CC1
• InChI: InChI=1S/C27H33N3O4/c1-20-27(26(32)30-28-19-22-10-11-22,16-5-9-21-7-3-2-4-8-21)29-25(34-20)23-12-14-24(15-13-23)33-18-6-17-31/h2-5,7-9,12-15,20,22,28,31H,6,10-11,16-19H2,1H3,(H,30,32)/b9-5+/t20-,27-/m0/s1
• InChIKey: ORVVRMUHGKXAJZ-CZMIDBARSA-N
• XLogP: 3.49
• TPSA: 92.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.58
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23777834) is (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is C[C@@H]1OC(c2ccc(OCCCO)cc2)=N[C@]1(C/C=C/c1ccccc1)C(=O)NNCC1CC1.

What is the InChIKey of (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is ORVVRMUHGKXAJZ-CZMIDBARSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-20-27(26(32)30-28-19-22-10-11-22,16-5-9-21-7-3-2-4-8-21)29-25(34-20)23-12-14-24(15-13-23)33-18-6-17-31/h2-5,7-9,12-15,20,22,28,31H,6,10-11,16-19H2,1H3,(H,30,32)/b9-5+/t20-,27-/m0/s1.

What are the key properties of (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 463.58 g/mol, XLogP of 3.49, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-N'-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).