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

C28H30FN3O4 — CID 23834965

IUPAC(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
SMILESO=C(NNCCc1ccccc1F)[C@]1(Cc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C28H30FN3O4/c29-25-10-5-4-9-22(25)15-16-30-32-27(34)28(19-21-7-2-1-3-8-21)20-36-26(31-28)23-11-13-24(14-12-23)35-18-6-17-33/h1-5,7-14,30,33H,6,15-20H2,(H,32,34)/t28-/m0/s1
InChIKeyCTJWTOSGFYCVOR-NDEPHWFRSA-N
MW491.56 g/mol
LogP3.21
Rot. Bonds12

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

(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23834965) has the molecular formula C28H30FN3O4 and a molecular weight of 491.56 g/mol. Its IUPAC name is (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23834965
Molecular FormulaC28H30FN3O4
Molecular Weight491.56 g/mol
Exact Mass491.22
IUPAC Name(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
SMILESO=C(NNCCc1ccccc1F)[C@]1(Cc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C28H30FN3O4/c29-25-10-5-4-9-22(25)15-16-30-32-27(34)28(19-21-7-2-1-3-8-21)20-36-26(31-28)23-11-13-24(14-12-23)35-18-6-17-33/h1-5,7-14,30,33H,6,15-20H2,(H,32,34)/t28-/m0/s1
InChIKeyCTJWTOSGFYCVOR-NDEPHWFRSA-N
XLogP3.21
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.56
LogP ≤ 53.21
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)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4S)-4-[(4-bromophenyl)methyl]-N'-[2-(2-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748072
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975692
(4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23777391
(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835575
(4S)-4-[(2-azidophenyl)methyl]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23806896
(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975152
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
(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
(4S)-N'-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-[(E)-3-phenylprop-2-enyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23777170
(4S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748057

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23834965) is (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is O=C(NNCCc1ccccc1F)[C@]1(Cc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is CTJWTOSGFYCVOR-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H30FN3O4/c29-25-10-5-4-9-22(25)15-16-30-32-27(34)28(19-21-7-2-1-3-8-21)20-36-26(31-28)23-11-13-24(14-12-23)35-18-6-17-33/h1-5,7-14,30,33H,6,15-20H2,(H,32,34)/t28-/m0/s1.
What are the key properties of (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide?
(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 491.56 g/mol, XLogP of 3.21, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23834965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).