3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide

C18H17N5O5S — CID 16764616

IUPAC3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1)c1cccnc1
InChIInChI=1S/C18H17N5O5S/c24-16(13-5-4-8-19-11-13)20-9-10-21-17(25)18-22-15(23-28-18)12-29(26,27)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,20,24)(H,21,25)
InChIKeyKNRXOHIVPUKUHL-UHFFFAOYSA-N
MW415.43 g/mol
LogP0.60
Rot. Bonds8

About 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide

3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 16764616) has the molecular formula C18H17N5O5S and a molecular weight of 415.43 g/mol. Its IUPAC name is 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID16764616
Molecular FormulaC18H17N5O5S
Molecular Weight415.43 g/mol
Exact Mass415.10
IUPAC Name3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
SMILESO=C(NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1)c1cccnc1
InChIInChI=1S/C18H17N5O5S/c24-16(13-5-4-8-19-11-13)20-9-10-21-17(25)18-22-15(23-28-18)12-29(26,27)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,20,24)(H,21,25)
InChIKeyKNRXOHIVPUKUHL-UHFFFAOYSA-N
XLogP0.60
TPSA144.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.43
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(benzenesulfonylmethyl)-N-(pyridin-4-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 5299617
3-[(4-iodopyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084996
3-(benzenesulfonylmethyl)-N-[2-[[2-(4-fluorophenoxy)acetyl]amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084023
3-(benzenesulfonylmethyl)-N-propan-2-yl-1,2,4-oxadiazole-5-carboxamide
CID 46354958
3-(benzenesulfonylmethyl)-N-[(5-methylfuran-2-yl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579342
3-[(4-iodo-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17084780
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765691
3-(benzenesulfonylmethyl)-N-[3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-1,2,4-oxadiazole-5-carboxamide
CID 22579368
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17085205
3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-methylbutyl)-1,2,4-oxadiazole-5-carboxamide
CID 22579394
3-[(4-chlorophenyl)sulfonylmethyl]-N-(3-imidazol-1-ylpropyl)-1,2,4-oxadiazole-5-carboxamide
CID 5300724
3-[2-(4-methylphenyl)sulfonylethyl]-N-(pyridin-3-ylmethyl)-1,2,4-oxadiazole-5-carboxamide
CID 53133770

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide (CID 16764616) is 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is O=C(NCCNC(=O)c1nc(CS(=O)(=O)c2ccccc2)no1)c1cccnc1.
What is the InChIKey of 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is KNRXOHIVPUKUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O5S/c24-16(13-5-4-8-19-11-13)20-9-10-21-17(25)18-22-15(23-28-18)12-29(26,27)14-6-2-1-3-7-14/h1-8,11H,9-10,12H2,(H,20,24)(H,21,25).
What are the key properties of 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide?
3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 415.43 g/mol, XLogP of 0.60, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonylmethyl)-N-[2-(pyridine-3-carbonylamino)ethyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 16764616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).