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

C24H28FN3O4 — CID 23806294

IUPAC(4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
SMILESC=CC[C@]1(C(=O)NNCc2cccc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C
InChIInChI=1S/C24H28FN3O4/c1-3-12-24(23(30)28-26-16-18-6-4-7-20(25)15-18)17(2)32-22(27-24)19-8-10-21(11-9-19)31-14-5-13-29/h3-4,6-11,15,17,26,29H,1,5,12-14,16H2,2H3,(H,28,30)/t17-,24-/m0/s1
InChIKeyHZZGZDRKAAVZJY-XDHUDOTRSA-N
MW441.50 g/mol
LogP2.89
Rot. Bonds11

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

(4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23806294) has the molecular formula C24H28FN3O4 and a molecular weight of 441.50 g/mol. Its IUPAC name is (4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23806294
Molecular FormulaC24H28FN3O4
Molecular Weight441.50 g/mol
Exact Mass441.21
IUPAC Name(4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
SMILESC=CC[C@]1(C(=O)NNCc2cccc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C
InChIInChI=1S/C24H28FN3O4/c1-3-12-24(23(30)28-26-16-18-6-4-7-20(25)15-18)17(2)32-22(27-24)19-8-10-21(11-9-19)31-14-5-13-29/h3-4,6-11,15,17,26,29H,1,5,12-14,16H2,2H3,(H,28,30)/t17-,24-/m0/s1
InChIKeyHZZGZDRKAAVZJY-XDHUDOTRSA-N
XLogP2.89
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.89
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-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748807
(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
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N,5-dimethyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947268
(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)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-[(E)-3-phenylprop-2-enyl]-N'-[[3-(trifluoromethyl)phenyl]methyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23863911
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23976004
(4R,5R)-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(3-methoxyphenyl)ethyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23749132
(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)-4-benzyl-5-(2,4-dichlorophenyl)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23778046
(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
(4R,5R)-N-[2-(4-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carboxamide
CID 23947800

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (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) is (4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is C=CC[C@]1(C(=O)NNCc2cccc(F)c2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C.
What is the InChIKey of (4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is HZZGZDRKAAVZJY-XDHUDOTRSA-N. The full InChI is InChI=1S/C24H28FN3O4/c1-3-12-24(23(30)28-26-16-18-6-4-7-20(25)15-18)17(2)32-22(27-24)19-8-10-21(11-9-19)31-14-5-13-29/h3-4,6-11,15,17,26,29H,1,5,12-14,16H2,2H3,(H,28,30)/t17-,24-/m0/s1.
What are the key properties of (4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide?
(4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 441.50 g/mol, XLogP of 2.89, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N'-[(3-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23806294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).