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

C21H24BrN3O4 — CID 23975684

IUPAC(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCNNC(=O)[C@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C21H24BrN3O4/c1-23-25-20(27)21(13-15-3-7-17(22)8-4-15)14-29-19(24-21)16-5-9-18(10-6-16)28-12-2-11-26/h3-10,23,26H,2,11-14H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyNVAUYELKSDNLBJ-NRFANRHFSA-N
MW462.34 g/mol
LogP2.22
Rot. Bonds9

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

(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23975684) has the molecular formula C21H24BrN3O4 and a molecular weight of 462.34 g/mol. Its IUPAC name is (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23975684
Molecular FormulaC21H24BrN3O4
Molecular Weight462.34 g/mol
Exact Mass461.10
IUPAC Name(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCNNC(=O)[C@]1(Cc2ccc(Br)cc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C21H24BrN3O4/c1-23-25-20(27)21(13-15-3-7-17(22)8-4-15)14-29-19(24-21)16-5-9-18(10-6-16)28-12-2-11-26/h3-10,23,26H,2,11-14H2,1H3,(H,25,27)/t21-/m0/s1
InChIKeyNVAUYELKSDNLBJ-NRFANRHFSA-N
XLogP2.22
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.34
LogP ≤ 52.22
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)-N'-benzyl-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23835575
(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-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835193
(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-(9H-fluoren-9-yl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835806
(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-fluorophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23777391
(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-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
methyl (4R)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxylate
CID 24868566
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
(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'-methyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide (CID 23975684) is (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide is CNNC(=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'-methyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is NVAUYELKSDNLBJ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H24BrN3O4/c1-23-25-20(27)21(13-15-3-7-17(22)8-4-15)14-29-19(24-21)16-5-9-18(10-6-16)28-12-2-11-26/h3-10,23,26H,2,11-14H2,1H3,(H,25,27)/t21-/m0/s1.
What are the key properties of (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide?
(4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 462.34 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(4-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-methyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23975684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).