5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C21H23N3O5S — CID 24550873

IUPAC5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCCCCc2nc(-c3cccs3)no2)cc2c1OCCO2
InChIInChI=1S/C21H23N3O5S/c1-26-15-12-14(13-16-19(15)28-10-9-27-16)21(25)22-8-4-2-3-7-18-23-20(24-29-18)17-6-5-11-30-17/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,25)
InChIKeyVKZKIRSXVORVBQ-UHFFFAOYSA-N
MW429.50 g/mol
LogP3.72
Rot. Bonds9

About 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 24550873) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID24550873
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC Name5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCCCCCc2nc(-c3cccs3)no2)cc2c1OCCO2
InChIInChI=1S/C21H23N3O5S/c1-26-15-12-14(13-16-19(15)28-10-9-27-16)21(25)22-8-4-2-3-7-18-23-20(24-29-18)17-6-5-11-30-17/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,25)
InChIKeyVKZKIRSXVORVBQ-UHFFFAOYSA-N
XLogP3.72
TPSA95.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 9144032
2-(4-methylphenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144259
2-fluoro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144215
3-cyano-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144170
6-chloro-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 71883745
2-(2-fluorophenyl)-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 24504993
3-methyl-4-nitro-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]benzamide
CID 9144080
4-methyl-2-thiophen-2-yl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-1,3-thiazole-5-carboxamide
CID 24517351
2-(4-methoxyphenyl)sulfanyl-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]acetamide
CID 9144239
N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]quinoline-2-carboxamide
CID 9144052
N-[2-oxo-2-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentylamino]ethyl]thiophene-2-carboxamide
CID 24550889
N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-4-(2,2,2-trifluoroethoxymethyl)benzamide
CID 24625234

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 24550873) is 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NCCCCCc2nc(-c3cccs3)no2)cc2c1OCCO2.
What is the InChIKey of 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is VKZKIRSXVORVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-26-15-12-14(13-16-19(15)28-10-9-27-16)21(25)22-8-4-2-3-7-18-23-20(24-29-18)17-6-5-11-30-17/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,25).
What are the key properties of 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 429.50 g/mol, XLogP of 3.72, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 24550873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).