4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide

C18H20N6O3S — CID 78896377

IUPAC4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(Cc3nc(-c4cccnc4)no3)CC2)cc1
InChIInChI=1S/C18H20N6O3S/c19-28(25,26)16-5-3-15(4-6-16)24-10-8-23(9-11-24)13-17-21-18(22-27-17)14-2-1-7-20-12-14/h1-7,12H,8-11,13H2,(H2,19,25,26)
InChIKeyVUALXOVQYUMPGJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP1.10
Rot. Bonds5

About 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide

4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 78896377) has the molecular formula C18H20N6O3S and a molecular weight of 400.46 g/mol. Its IUPAC name is 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide
PubChem CID78896377
Molecular FormulaC18H20N6O3S
Molecular Weight400.46 g/mol
Exact Mass400.13
IUPAC Name4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2CCN(Cc3nc(-c4cccnc4)no3)CC2)cc1
InChIInChI=1S/C18H20N6O3S/c19-28(25,26)16-5-3-15(4-6-16)24-10-8-23(9-11-24)13-17-21-18(22-27-17)14-2-1-7-20-12-14/h1-7,12H,8-11,13H2,(H2,19,25,26)
InChIKeyVUALXOVQYUMPGJ-UHFFFAOYSA-N
XLogP1.10
TPSA118.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide with MolForge

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Launch Full Analysis

Related Compounds

5-[[4-(benzenesulfonyl)piperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 55477935
3-pyridin-3-yl-5-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 51312105
5-[[4-(2,6-difluorophenyl)sulfonylpiperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78835973
5-[[4-(2-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 91838471
1-morpholin-4-yl-2-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 55478105
5-[[4-(5-chlorothiophen-2-yl)sulfonylpiperazin-1-yl]methyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 78832778
(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl 4-sulfamoylbenzoate
CID 55499436
5-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 750957
azepan-1-yl-[1-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methanone
CID 134011136
(4-methoxyphenyl)-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]methanone
CID 78848111
methyl 4-[4-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzoate
CID 42291245
5-[[4-(5,6-dimethyl-2-pyridin-3-ylpyrimidin-4-yl)piperazin-1-yl]methyl]-3-(2-methylphenyl)-1,2,4-oxadiazole
CID 133310455

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide (CID 78896377) is 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2CCN(Cc3nc(-c4cccnc4)no3)CC2)cc1.
What is the InChIKey of 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is VUALXOVQYUMPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N6O3S/c19-28(25,26)16-5-3-15(4-6-16)24-10-8-23(9-11-24)13-17-21-18(22-27-17)14-2-1-7-20-12-14/h1-7,12H,8-11,13H2,(H2,19,25,26).
What are the key properties of 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide?
4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 400.46 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 78896377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).