N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

C18H16N4O5S — CID 55414036

IUPACN'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CCc1nc(-c2cccs2)no1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H16N4O5S/c23-15(7-8-16-19-17(22-27-16)14-6-3-9-28-14)20-21-18(24)13-10-25-11-4-1-2-5-12(11)26-13/h1-6,9,13H,7-8,10H2,(H,20,23)(H,21,24)
InChIKeyGVPTVAMSLDNRPD-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.72
Rot. Bonds5

About N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide

N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (PubChem CID 55414036) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.

Molecular Properties

Compound NameN'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
PubChem CID55414036
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC NameN'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
SMILESO=C(CCc1nc(-c2cccs2)no1)NNC(=O)C1COc2ccccc2O1
InChIInChI=1S/C18H16N4O5S/c23-15(7-8-16-19-17(22-27-16)14-6-3-9-28-14)20-21-18(24)13-10-25-11-4-1-2-5-12(11)26-13/h1-6,9,13H,7-8,10H2,(H,20,23)(H,21,24)
InChIKeyGVPTVAMSLDNRPD-UHFFFAOYSA-N
XLogP1.72
TPSA115.58 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 51230521
N-(2-amino-2-methylpropyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 119625948
3-chloro-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]benzohydrazide
CID 9086680
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)azetidin-1-yl]methanone
CID 94219090
N-(cyclohexylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24679617
N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-1H-indole-3-carbohydrazide
CID 30147385
N-(4-phenylphenyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 9075415
N-(oxolan-2-ylmethyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18102026
N-(4-aminocyclohexyl)-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide;hydrochloride
CID 119474585
N-[(2-fluorophenyl)methyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 18105801
N-[2-(azepan-1-yl)phenyl]-3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanamide
CID 24652788
4-oxo-3-propan-2-yl-N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]phthalazine-1-carbohydrazide
CID 35767753

Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The IUPAC name of N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide (CID 55414036) is N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide.
What is the SMILES notation for N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The canonical SMILES for N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is O=C(CCc1nc(-c2cccs2)no1)NNC(=O)C1COc2ccccc2O1.
What is the InChIKey of N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
The InChIKey is GVPTVAMSLDNRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c23-15(7-8-16-19-17(22-27-16)14-6-3-9-28-14)20-21-18(24)13-10-25-11-4-1-2-5-12(11)26-13/h1-6,9,13H,7-8,10H2,(H,20,23)(H,21,24).
What are the key properties of N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide?
N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide has a molecular weight of 400.42 g/mol, XLogP of 1.72, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide is sourced from PubChem (CID 55414036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).