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

C20H18N4O5 — CID 39714352

IUPACN'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N4O5/c25-17(21-23-19(26)14-9-10-15-16(11-14)28-12-27-15)7-4-8-18-22-24-20(29-18)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,21,25)(H,23,26)
InChIKeyNDEMLDNOEJPADP-UHFFFAOYSA-N
MW394.39 g/mol
LogP2.25
Rot. Bonds6

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

N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide (PubChem CID 39714352) has the molecular formula C20H18N4O5 and a molecular weight of 394.39 g/mol. Its IUPAC name is N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide
PubChem CID39714352
Molecular FormulaC20H18N4O5
Molecular Weight394.39 g/mol
Exact Mass394.13
IUPAC NameN'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide
SMILESO=C(CCCc1nnc(-c2ccccc2)o1)NNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N4O5/c25-17(21-23-19(26)14-9-10-15-16(11-14)28-12-27-15)7-4-8-18-22-24-20(29-18)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,21,25)(H,23,26)
InChIKeyNDEMLDNOEJPADP-UHFFFAOYSA-N
XLogP2.25
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 52.25
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'-[3-(5-phenylfuran-2-yl)propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400552
N-[4-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-4-oxobutyl]benzamide
CID 39761126
N-[2-(5-pyridin-4-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 110320840
N'-[2-(5-phenyltetrazol-2-yl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 4796127
N-[2-[5-(3-methoxyphenyl)-1,3,4-oxadiazol-2-yl]ethyl]-1,3-benzodioxole-5-carboxamide
CID 110321850
N-[2-[2-(1,3-benzodioxole-5-carbonyl)hydrazinyl]-2-oxoethyl]-2-phenylacetamide
CID 4789720
N'-[3-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]propanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9084711
2-(furan-2-yl)-N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]quinoline-4-carbohydrazide
CID 60548629
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-[1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
CID 4857658
N-(1-hydroxypropan-2-yl)-4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanamide
CID 110890211
N'-[4-(4-methoxyphenoxy)butanoyl]-1,3-benzodioxole-5-carbohydrazide
CID 9400933
N'-(1,3-benzodioxole-5-carbonyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 9401431

Frequently Asked Questions

What is the IUPAC name of N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide?
The IUPAC name of N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide (CID 39714352) is N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide.
What is the SMILES notation for N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide?
The canonical SMILES for N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide is O=C(CCCc1nnc(-c2ccccc2)o1)NNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide?
The InChIKey is NDEMLDNOEJPADP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O5/c25-17(21-23-19(26)14-9-10-15-16(11-14)28-12-27-15)7-4-8-18-22-24-20(29-18)13-5-2-1-3-6-13/h1-3,5-6,9-11H,4,7-8,12H2,(H,21,25)(H,23,26).
What are the key properties of N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide?
N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide has a molecular weight of 394.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)butanoyl]-1,3-benzodioxole-5-carbohydrazide is sourced from PubChem (CID 39714352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).