(4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide

C34H41N3O5 — CID 23919999

About (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide

(4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23919999) has the molecular formula C34H41N3O5 and a molecular weight of 571.72 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

• Compound Name: (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• PubChem CID: 23919999
• Molecular Formula: C34H41N3O5
• Molecular Weight: 571.72 g/mol
• Exact Mass: 571.30
• IUPAC Name: (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide
• SMILES: COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2)C(=O)NNCC2CCCCC2)c1
• InChI: InChI=1S/C34H41N3O5/c1-40-30-15-8-14-28(22-30)31-34(23-25-10-4-2-5-11-25,33(39)37-35-24-26-12-6-3-7-13-26)36-32(42-31)27-16-18-29(19-17-27)41-21-9-20-38/h2,4-5,8,10-11,14-19,22,26,31,35,38H,3,6-7,9,12-13,20-21,23-24H2,1H3,(H,37,39)/t31-,34-/m0/s1
• InChIKey: ZSMKUIQEHAQPCX-VBTAUBHQSA-N
• XLogP: 5.16
• TPSA: 101.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.72
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	3
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-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The IUPAC name of (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23919999) is (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide.

What is the SMILES notation for (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The canonical SMILES for (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is COc1cccc([C@@H]2OC(c3ccc(OCCCO)cc3)=N[C@]2(Cc2ccccc2)C(=O)NNCC2CCCCC2)c1.

What is the InChIKey of (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

The InChIKey is ZSMKUIQEHAQPCX-VBTAUBHQSA-N. The full InChI is InChI=1S/C34H41N3O5/c1-40-30-15-8-14-28(22-30)31-34(23-25-10-4-2-5-11-25,33(39)37-35-24-26-12-6-3-7-13-26)36-32(42-31)27-16-18-29(19-17-27)41-21-9-20-38/h2,4-5,8,10-11,14-19,22,26,31,35,38H,3,6-7,9,12-13,20-21,23-24H2,1H3,(H,37,39)/t31-,34-/m0/s1.

What are the key properties of (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide?

(4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 571.72 g/mol, XLogP of 5.16, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5S)-4-benzyl-N'-(cyclohexylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23919999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).