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

C26H34BrN3O4 — CID 23777860

IUPAC(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCCCCCNNC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C
InChIInChI=1S/C26H34BrN3O4/c1-3-4-5-15-28-30-25(32)26(18-20-7-11-22(27)12-8-20)19(2)34-24(29-26)21-9-13-23(14-10-21)33-17-6-16-31/h7-14,19,28,31H,3-6,15-18H2,1-2H3,(H,30,32)/t19-,26-/m0/s1
InChIKeyXHMHRBOVKUXEJJ-SIBVEZHUSA-N
MW532.48 g/mol
LogP4.17
Rot. Bonds13

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

(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777860) has the molecular formula C26H34BrN3O4 and a molecular weight of 532.48 g/mol. Its IUPAC name is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23777860
Molecular FormulaC26H34BrN3O4
Molecular Weight532.48 g/mol
Exact Mass531.17
IUPAC Name(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCCCCCNNC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C
InChIInChI=1S/C26H34BrN3O4/c1-3-4-5-15-28-30-25(32)26(18-20-7-11-22(27)12-8-20)19(2)34-24(29-26)21-9-13-23(14-10-21)33-17-6-16-31/h7-14,19,28,31H,3-6,15-18H2,1-2H3,(H,30,32)/t19-,26-/m0/s1
InChIKeyXHMHRBOVKUXEJJ-SIBVEZHUSA-N
XLogP4.17
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 54.17
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)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23919174
(4S,5S)-4-[(4-bromophenyl)methyl]-N'-[(4-chlorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777204
(4R,5R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-(3-phenylpropyl)-5H-1,3-oxazole-4-carboxamide
CID 23835832
(4S,5S)-4-[(4-bromophenyl)methyl]-N'-butyl-5-(2,4-dichlorophenyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23806359
(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N-morpholin-4-yl-5H-1,3-oxazole-4-carboxamide
CID 23835552
(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
(4R,5R)-4-[(4-bromophenyl)methyl]-N-[2-[(4-fluorophenyl)methylsulfanyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-5H-1,3-oxazole-4-carboxamide
CID 23947867
(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)-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)-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)-N'-benzyl-5-(4-bromophenyl)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23863434

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide (CID 23777860) is (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide is CCCCCNNC(=O)[C@@]1(Cc2ccc(Br)cc2)N=C(c2ccc(OCCCO)cc2)O[C@H]1C.
What is the InChIKey of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is XHMHRBOVKUXEJJ-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H34BrN3O4/c1-3-4-5-15-28-30-25(32)26(18-20-7-11-22(27)12-8-20)19(2)34-24(29-26)21-9-13-23(14-10-21)33-17-6-16-31/h7-14,19,28,31H,3-6,15-18H2,1-2H3,(H,30,32)/t19-,26-/m0/s1.
What are the key properties of (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide?
(4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 532.48 g/mol, XLogP of 4.17, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-methyl-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).