3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide

C23H28N6O4S — CID 55628364

IUPAC3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1ccccc1-c1noc(CN2CCN(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C23H28N6O4S/c1-17-4-2-3-5-20(17)23-26-22(33-27-23)16-29-14-12-28(13-15-29)11-10-21(30)25-18-6-8-19(9-7-18)34(24,31)32/h2-9H,10-16H2,1H3,(H,25,30)(H2,24,31,32)
InChIKeySRQCKSXTXFOVIK-UHFFFAOYSA-N
MW484.58 g/mol
LogP1.84
Rot. Bonds8

About 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide

3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide (PubChem CID 55628364) has the molecular formula C23H28N6O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide.

Molecular Properties

Compound Name3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
PubChem CID55628364
Molecular FormulaC23H28N6O4S
Molecular Weight484.58 g/mol
Exact Mass484.19
IUPAC Name3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide
SMILESCc1ccccc1-c1noc(CN2CCN(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1
InChIInChI=1S/C23H28N6O4S/c1-17-4-2-3-5-20(17)23-26-22(33-27-23)16-29-14-12-28(13-15-29)11-10-21(30)25-18-6-8-19(9-7-18)34(24,31)32/h2-9H,10-16H2,1H3,(H,25,30)(H2,24,31,32)
InChIKeySRQCKSXTXFOVIK-UHFFFAOYSA-N
XLogP1.84
TPSA134.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.58
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The IUPAC name of 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide (CID 55628364) is 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide.
What is the SMILES notation for 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The canonical SMILES for 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide is Cc1ccccc1-c1noc(CN2CCN(CCC(=O)Nc3ccc(S(N)(=O)=O)cc3)CC2)n1.
What is the InChIKey of 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
The InChIKey is SRQCKSXTXFOVIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O4S/c1-17-4-2-3-5-20(17)23-26-22(33-27-23)16-29-14-12-28(13-15-29)11-10-21(30)25-18-6-8-19(9-7-18)34(24,31)32/h2-9H,10-16H2,1H3,(H,25,30)(H2,24,31,32).
What are the key properties of 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide?
3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide has a molecular weight of 484.58 g/mol, XLogP of 1.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-N-(4-sulfamoylphenyl)propanamide is sourced from PubChem (CID 55628364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).