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

C36H39N3O4 — CID 23975661

IUPAC(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide
SMILESO=C(NNCCCCc1ccccc1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C36H39N3O4/c40-25-12-26-42-32-22-20-31(21-23-32)34-38-36(27-29-16-6-2-7-17-29,33(43-34)30-18-8-3-9-19-30)35(41)39-37-24-11-10-15-28-13-4-1-5-14-28/h1-9,13-14,16-23,33,37,40H,10-12,15,24-27H2,(H,39,41)/t33-,36-/m0/s1
InChIKeyLQHWBHHCGGBHSL-JUKUECOXSA-N
MW577.73 g/mol
LogP5.59
Rot. Bonds15

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

(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975661) has the molecular formula C36H39N3O4 and a molecular weight of 577.73 g/mol. Its IUPAC name is (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23975661
Molecular FormulaC36H39N3O4
Molecular Weight577.73 g/mol
Exact Mass577.29
IUPAC Name(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide
SMILESO=C(NNCCCCc1ccccc1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1
InChIInChI=1S/C36H39N3O4/c40-25-12-26-42-32-22-20-31(21-23-32)34-38-36(27-29-16-6-2-7-17-29,33(43-34)30-18-8-3-9-19-30)35(41)39-37-24-11-10-15-28-13-4-1-5-14-28/h1-9,13-14,16-23,33,37,40H,10-12,15,24-27H2,(H,39,41)/t33-,36-/m0/s1
InChIKeyLQHWBHHCGGBHSL-JUKUECOXSA-N
XLogP5.59
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.73
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-N'-[2-(4-bromophenyl)ethyl]-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947734
(4S,5S)-4-benzyl-N'-butyl-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23975980
(4S,5S)-4-benzyl-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23749129
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N',5-diphenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806957
(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23864004
(4S,5S)-4-benzyl-N'-(3,3-dimethylbutyl)-2-[4-(3-hydroxypropoxy)phenyl]-5-(4-phenylphenyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23947251
(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[3-(dimethylamino)propyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23806284
(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[2-(3-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23863341
(4R,5R)-4-benzyl-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23920017
(4S,5S)-5-(2-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-(3-phenylpropyl)-5H-1,3-oxazole-4-carbohydrazide
CID 23919818
(4S,5S)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23863434
(4S,5S)-4-benzyl-5-(4-bromophenyl)-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748200

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide (CID 23975661) is (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCCCc1ccccc1)[C@@]1(Cc2ccccc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is LQHWBHHCGGBHSL-JUKUECOXSA-N. The full InChI is InChI=1S/C36H39N3O4/c40-25-12-26-42-32-22-20-31(21-23-32)34-38-36(27-29-16-6-2-7-17-29,33(43-34)30-18-8-3-9-19-30)35(41)39-37-24-11-10-15-28-13-4-1-5-14-28/h1-9,13-14,16-23,33,37,40H,10-12,15,24-27H2,(H,39,41)/t33-,36-/m0/s1.
What are the key properties of (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide?
(4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 577.73 g/mol, XLogP of 5.59, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-N'-(4-phenylbutyl)-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).