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

C23H28N6O4 — CID 23777169

IUPAC(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCCCNNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H28N6O4/c1-2-12-25-28-22(31)23(15-18-6-3-4-7-20(18)27-29-24)16-33-21(26-23)17-8-10-19(11-9-17)32-14-5-13-30/h3-4,6-11,25,30H,2,5,12-16H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyWZBZQINWSSYAJX-QHCPKHFHSA-N
MW452.52 g/mol
LogP3.18
Rot. Bonds12

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

(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide (PubChem CID 23777169) has the molecular formula C23H28N6O4 and a molecular weight of 452.52 g/mol. Its IUPAC name is (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide.

Molecular Properties

Compound Name(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
PubChem CID23777169
Molecular FormulaC23H28N6O4
Molecular Weight452.52 g/mol
Exact Mass452.22
IUPAC Name(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
SMILESCCCNNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])COC(c2ccc(OCCCO)cc2)=N1
InChIInChI=1S/C23H28N6O4/c1-2-12-25-28-22(31)23(15-18-6-3-4-7-20(18)27-29-24)16-33-21(26-23)17-8-10-19(11-9-17)32-14-5-13-30/h3-4,6-11,25,30H,2,5,12-16H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyWZBZQINWSSYAJX-QHCPKHFHSA-N
XLogP3.18
TPSA140.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.18
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]-N'-[2-(4-fluorophenyl)ethyl]-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23806896
(4S)-4-[(2-azidophenyl)methyl]-N'-(2,2-diphenylethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975132
(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-phenyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777853
(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
(4R)-4-[(2-azidophenyl)methyl]-N-(cyclopropylmethyl)-2-[4-(3-hydroxypropoxy)phenyl]-5H-1,3-oxazole-4-carboxamide
CID 23863479
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide
CID 23947069
(4S)-4-[[2-(azidomethyl)phenyl]methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23748057
(4S)-4-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23891659
(4S)-4-benzyl-2-[4-(3-hydroxypropoxy)phenyl]-N'-pentyl-5H-1,3-oxazole-4-carbohydrazide
CID 23777814
(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-[(2-bromophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-[2-(4-methylphenyl)ethyl]-5H-1,3-oxazole-4-carbohydrazide
CID 23975152
(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'-propyl-5H-1,3-oxazole-4-carbohydrazide?
The IUPAC name of (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide (CID 23777169) is (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide.
What is the SMILES notation for (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide?
The canonical SMILES for (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide is CCCNNC(=O)[C@]1(Cc2ccccc2N=[N+]=[N-])COC(c2ccc(OCCCO)cc2)=N1.
What is the InChIKey of (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide?
The InChIKey is WZBZQINWSSYAJX-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H28N6O4/c1-2-12-25-28-22(31)23(15-18-6-3-4-7-20(18)27-29-24)16-33-21(26-23)17-8-10-19(11-9-17)32-14-5-13-30/h3-4,6-11,25,30H,2,5,12-16H2,1H3,(H,28,31)/t23-/m0/s1.
What are the key properties of (4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide?
(4S)-4-[(2-azidophenyl)methyl]-2-[4-(3-hydroxypropoxy)phenyl]-N'-propyl-5H-1,3-oxazole-4-carbohydrazide has a molecular weight of 452.52 g/mol, XLogP of 3.18, 12 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'-propyl-5H-1,3-oxazole-4-carbohydrazide is sourced from PubChem (CID 23777169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).