N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide

C20H18N4O5 — CID 9084711

IUPACN'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1ccc(-c2noc(CCC(=O)NNC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H18N4O5/c1-12-2-4-13(5-3-12)19-21-18(29-24-19)9-8-17(25)22-23-20(26)14-6-7-15-16(10-14)28-11-27-15/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyHLOZIYCSBCEKDK-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.17
Rot. Bonds5

About N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide

N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 9084711) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID9084711
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC NameN'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESCc1ccc(-c2noc(CCC(=O)NNC(=O)c3ccc4c(c3)OCO4)n2)cc1
InChIInChI=1S/C20H18N4O5/c1-12-2-4-13(5-3-12)19-21-18(29-24-19)9-8-17(25)22-23-20(26)14-6-7-15-16(10-14)28-11-27-15/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,26)
InChIKeyHLOZIYCSBCEKDK-UHFFFAOYSA-N
XLogP2.17
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117971
N'-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 8624242
N-[3-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-3-oxopropyl]-4-methylbenzenesulfonamide
CID 9400978
N'-[3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-4-(dimethylamino)benzohydrazide
CID 2797349
N'-[3-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-2,5-dimethylfuran-3-carbohydrazide
CID 9277215
2-methyl-N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]imidazo[1,2-a]pyridine-3-carbohydrazide
CID 24541624
N-cyclohexyl-N-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,3-benzodioxole-5-carboxamide
CID 8875131
N-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]propanamide
CID 18117951
N'-[4-(4-methylphenyl)butanoyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55772952
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-1,3-benzodioxole-5-carboxamide
CID 2231244
N'-[2-(2,6-dimethylphenoxy)acetyl]-3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanehydrazide
CID 9087609
N-(1,3-benzodioxol-5-ylmethyl)-3-(3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 17440928

Frequently Asked Questions

What is the IUPAC name of N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide (CID 9084711) is N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide is Cc1ccc(-c2noc(CCC(=O)NNC(=O)c3ccc4c(c3)OCO4)n2)cc1.
What is the InChIKey of N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is HLOZIYCSBCEKDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c1-12-2-4-13(5-3-12)19-21-18(29-24-19)9-8-17(25)22-23-20(26)14-6-7-15-16(10-14)28-11-27-15/h2-7,10H,8-9,11H2,1H3,(H,22,25)(H,23,26).
What are the key properties of N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 394.39 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 9084711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).