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

C26H26N6O4 — CID 23777853

IUPAC(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide
SMILES[N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C26H26N6O4/c27-32-30-23-10-5-4-7-20(23)17-26(25(34)31-29-21-8-2-1-3-9-21)18-36-24(28-26)19-11-13-22(14-12-19)35-16-6-15-33/h1-5,7-14,29,33H,6,15-18H2,(H,31,34)/t26-/m0/s1
InChIKeyKXOZZBSMIDGESX-SANMLTNESA-N
MW486.53 g/mol
LogP4.29
Rot. Bonds11

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

(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777853) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23777853
Molecular FormulaC26H26N6O4
Molecular Weight486.53 g/mol
Exact Mass486.20
IUPAC Name(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide
SMILES[N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C26H26N6O4/c27-32-30-23-10-5-4-7-20(23)17-26(25(34)31-29-21-8-2-1-3-9-21)18-36-24(28-26)19-11-13-22(14-12-19)35-16-6-15-33/h1-5,7-14,29,33H,6,15-18H2,(H,31,34)/t26-/m0/s1
InChIKeyKXOZZBSMIDGESX-SANMLTNESA-N
XLogP4.29
TPSA140.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.53
LogP ≤ 54.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777169
(4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975132
(4R)-4-[(2-azidophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23863479
(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-azidophenyl)methyl]-N'-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23806241
(4S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748057
(4R)-4-[[2-(azidomethyl)phenyl]methyl]-N-(4-hydroxycyclohexyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23835167
(4R)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-(naphthalen-1-ylmethyl)-5H-1,3-oxazole-4-carboxamide
CID 23835173
(4R,5R)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-5-phenyl-5H-1,3-oxazole-4-carboxylic acid
CID 23777643
(4R,5R)-5-(2-azidophenyl)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N-phenyl-5H-1,3-oxazole-4-carboxamide
CID 23863518
(4S)-4-[[2-(azidomethyl)phenyl]methyl]-N'-[2-(2,4-dichlorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23947605
(4S)-4-benzyl-N'-[2-(2-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23834965

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide (CID 23777853) is (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide is [N-]=[N+]=Nc1ccccc1C[C@@]1(C(=O)NNc2ccccc2)COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is KXOZZBSMIDGESX-SANMLTNESA-N. The full InChI is InChI=1S/C26H26N6O4/c27-32-30-23-10-5-4-7-20(23)17-26(25(34)31-29-21-8-2-1-3-9-21)18-36-24(28-26)19-11-13-22(14-12-19)35-16-6-15-33/h1-5,7-14,29,33H,6,15-18H2,(H,31,34)/t26-/m0/s1.
What are the key properties of (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide?
(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 486.53 g/mol, XLogP of 4.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).