N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide

C19H16N4O5S — CID 8939831

IUPACN'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
SMILESC[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H16N4O5S/c1-11(16(24)20-21-17(25)12-5-3-2-4-6-12)29-19-23-22-18(28-19)13-7-8-14-15(9-13)27-10-26-14/h2-9,11H,10H2,1H3,(H,20,24)(H,21,25)/t11-/m1/s1
InChIKeyNYRMXIALBPIIEB-LLVKDONJSA-N
MW412.43 g/mol
LogP2.41
Rot. Bonds5

About N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide

N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide (PubChem CID 8939831) has the molecular formula C19H16N4O5S and a molecular weight of 412.43 g/mol. Its IUPAC name is N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide.

Molecular Properties

Compound NameN'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
PubChem CID8939831
Molecular FormulaC19H16N4O5S
Molecular Weight412.43 g/mol
Exact Mass412.08
IUPAC NameN'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide
SMILESC[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)NNC(=O)c1ccccc1
InChIInChI=1S/C19H16N4O5S/c1-11(16(24)20-21-17(25)12-5-3-2-4-6-12)29-19-23-22-18(28-19)13-7-8-14-15(9-13)27-10-26-14/h2-9,11H,10H2,1H3,(H,20,24)(H,21,25)/t11-/m1/s1
InChIKeyNYRMXIALBPIIEB-LLVKDONJSA-N
XLogP2.41
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-cyclopentylpropanamide
CID 17390700
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(methylcarbamoyl)propanamide
CID 7457765
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2-fluorophenyl)propanamide
CID 18076008
methyl (2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 9361963
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
CID 2680267
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(furan-2-ylmethyl)propanamide
CID 17417964
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(thiophen-2-ylmethyl)propanamide
CID 17400752
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(2S)-2-cyano-3-methylbutan-2-yl]propanamide
CID 9361907
2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 18076009
(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2572670
(2S)-N-(1,3-benzodioxol-5-yl)-2-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 7556761
(2S)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(2,3-dihydro-1H-inden-5-yl)propanamide
CID 25397571

Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide?
The IUPAC name of N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide (CID 8939831) is N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide.
What is the SMILES notation for N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide?
The canonical SMILES for N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide is C[C@@H](Sc1nnc(-c2ccc3c(c2)OCO3)o1)C(=O)NNC(=O)c1ccccc1.
What is the InChIKey of N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide?
The InChIKey is NYRMXIALBPIIEB-LLVKDONJSA-N. The full InChI is InChI=1S/C19H16N4O5S/c1-11(16(24)20-21-17(25)12-5-3-2-4-6-12)29-19-23-22-18(28-19)13-7-8-14-15(9-13)27-10-26-14/h2-9,11H,10H2,1H3,(H,20,24)(H,21,25)/t11-/m1/s1.
What are the key properties of N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide?
N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide has a molecular weight of 412.43 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-2-[[5-(1,3-benzodioxol-5-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoyl]benzohydrazide is sourced from PubChem (CID 8939831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).