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

C29H32BrN3O5 — CID 23975692

IUPAC(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
SMILESCOc1ccccc1CCNNC(=O)[C@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C29H32BrN3O5/c1-36-26-6-3-2-5-22(26)15-16-31-33-28(35)29(19-21-7-11-24(30)12-8-21)20-38-27(32-29)23-9-13-25(14-10-23)37-18-4-17-34/h2-3,5-14,31,34H,4,15-20H2,1H3,(H,33,35)/t29-/m0/s1
InChIKeyGGUFTHAVYMZUQN-LJAQVGFWSA-N
MW582.50 g/mol
LogP3.84
Rot. Bonds13

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

(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975692) has the molecular formula C29H32BrN3O5 and a molecular weight of 582.50 g/mol. Its IUPAC name is (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23975692
Molecular FormulaC29H32BrN3O5
Molecular Weight582.50 g/mol
Exact Mass581.15
IUPAC Name(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
SMILESCOc1ccccc1CCNNC(=O)[C@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C29H32BrN3O5/c1-36-26-6-3-2-5-22(26)15-16-31-33-28(35)29(19-21-7-11-24(30)12-8-21)20-38-27(32-29)23-9-13-25(14-10-23)37-18-4-17-34/h2-3,5-14,31,34H,4,15-20H2,1H3,(H,33,35)/t29-/m0/s1
InChIKeyGGUFTHAVYMZUQN-LJAQVGFWSA-N
XLogP3.84
TPSA101.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.50
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-bromophenyl)methyl]-N'-[2-(2-chlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748072
(4R)-4-[(4-bromophenyl)methyl]-N-[2-(2-ethoxyphenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23777392
(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23834965
(4S)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835575
(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975152
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
CID 23975684
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
(4S,5S)-5-(4-bromophenyl)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23807051
(4R)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carboxamide
CID 23891343
(4R)-4-[(4-bromophenyl)methyl]-N-[(2-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23777391
(4S)-N'-[2-(4-bromophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-4-prop-2-enyl-5H-1,3-oxazole-4-carbohydrazide
CID 23748784

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide (CID 23975692) is (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is COc1ccccc1CCNNC(=O)[C@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is GGUFTHAVYMZUQN-LJAQVGFWSA-N. The full InChI is InChI=1S/C29H32BrN3O5/c1-36-26-6-3-2-5-22(26)15-16-31-33-28(35)29(19-21-7-11-24(30)12-8-21)20-38-27(32-29)23-9-13-25(14-10-23)37-18-4-17-34/h2-3,5-14,31,34H,4,15-20H2,1H3,(H,33,35)/t29-/m0/s1.
What are the key properties of (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide?
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 582.50 g/mol, XLogP of 3.84, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(2-methoxyphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).