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

C30H33N3O4 — CID 23891170

IUPAC(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
SMILESC=CC[C@]1(C(=O)NNCc2cccc(C)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C30H33N3O4/c1-3-17-30(29(35)33-31-21-23-10-7-9-22(2)20-23)27(24-11-5-4-6-12-24)37-28(32-30)25-13-15-26(16-14-25)36-19-8-18-34/h3-7,9-16,20,27,31,34H,1,8,17-19,21H2,2H3,(H,33,35)/t27-,30-/m0/s1
InChIKeyJFLMBDWBYKWDJF-FIBWVYCGSA-N
MW499.61 g/mol
LogP4.41
Rot. Bonds12

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

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23891170) has the molecular formula C30H33N3O4 and a molecular weight of 499.61 g/mol. Its IUPAC name is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23891170
Molecular FormulaC30H33N3O4
Molecular Weight499.61 g/mol
Exact Mass499.25
IUPAC Name(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
SMILESC=CC[C@]1(C(=O)NNCc2cccc(C)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C30H33N3O4/c1-3-17-30(29(35)33-31-21-23-10-7-9-22(2)20-23)27(24-11-5-4-6-12-24)37-28(32-30)25-13-15-26(16-14-25)36-19-8-18-34/h3-7,9-16,20,27,31,34H,1,8,17-19,21H2,2H3,(H,33,35)/t27-,30-/m0/s1
InChIKeyJFLMBDWBYKWDJF-FIBWVYCGSA-N
XLogP4.41
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.61
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[(3-methylphenyl)methyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975189
(4S,5S)-N'-[(3,4-difluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23919317
(4S,5S)-N'-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806936
(4S,5S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23891851
(4S,5S)-N'-[(3,4-dichlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(3-methoxyphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23863443
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806412
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-methyl-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23749307
(4S,5S)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975803
(4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806294
(4R,5R)-5-(4-bromophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-N-[(3-methylphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carboxamide
CID 23976045
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(4-methoxyphenyl)methyl]-5-(4-phenylphenyl)-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23947257
(4S,5S)-N'-[(2,3-dimethoxyphenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23864236

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (CID 23891170) is (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCc2cccc(C)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is JFLMBDWBYKWDJF-FIBWVYCGSA-N. The full InChI is InChI=1S/C30H33N3O4/c1-3-17-30(29(35)33-31-21-23-10-7-9-22(2)20-23)27(24-11-5-4-6-12-24)37-28(32-30)25-13-15-26(16-14-25)36-19-8-18-34/h3-7,9-16,20,27,31,34H,1,8,17-19,21H2,2H3,(H,33,35)/t27-,30-/m0/s1.
What are the key properties of (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
(4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 499.61 g/mol, XLogP of 4.41, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-2-[4-(3-hydroxypropoxy)phenyl]-N'-[(3-methylphenyl)methyl]-5-phenyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23891170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).