4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide

C20H22N4O4S — CID 24514379

IUPAC4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)CCn2nc(-c3cccs3)oc2=O)cc1
InChIInChI=1S/C20H22N4O4S/c1-20(2,3)14-8-6-13(7-9-14)17(26)22-21-16(25)10-11-24-19(27)28-18(23-24)15-5-4-12-29-15/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyVCBKAVPSWVJGJB-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.71
Rot. Bonds5

About 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide

4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide (PubChem CID 24514379) has the molecular formula C20H22N4O4S and a molecular weight of 414.49 g/mol. Its IUPAC name is 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide.

Molecular Properties

Compound Name4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide
PubChem CID24514379
Molecular FormulaC20H22N4O4S
Molecular Weight414.49 g/mol
Exact Mass414.14
IUPAC Name4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)CCn2nc(-c3cccs3)oc2=O)cc1
InChIInChI=1S/C20H22N4O4S/c1-20(2,3)14-8-6-13(7-9-14)17(26)22-21-16(25)10-11-24-19(27)28-18(23-24)15-5-4-12-29-15/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26)
InChIKeyVCBKAVPSWVJGJB-UHFFFAOYSA-N
XLogP2.71
TPSA106.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide?
The IUPAC name of 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide (CID 24514379) is 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide.
What is the SMILES notation for 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide?
The canonical SMILES for 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)CCn2nc(-c3cccs3)oc2=O)cc1.
What is the InChIKey of 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide?
The InChIKey is VCBKAVPSWVJGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4S/c1-20(2,3)14-8-6-13(7-9-14)17(26)22-21-16(25)10-11-24-19(27)28-18(23-24)15-5-4-12-29-15/h4-9,12H,10-11H2,1-3H3,(H,21,25)(H,22,26).
What are the key properties of 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide?
4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide has a molecular weight of 414.49 g/mol, XLogP of 2.71, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N'-[3-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)propanoyl]benzohydrazide is sourced from PubChem (CID 24514379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).