3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole

C20H24N3O4S+ — CID 8694316

IUPAC3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(-c4ccco4)on3)CC2)c1
InChIInChI=1S/C20H23N3O4S/c1-15-5-6-16(2)20(12-15)28(24,25)23-9-7-22(8-10-23)14-17-13-19(27-21-17)18-4-3-11-26-18/h3-6,11-13H,7-10,14H2,1-2H3/p+1
InChIKeyKJPATIDWKLDPID-UHFFFAOYSA-O
MW402.50 g/mol
LogP1.64
Rot. Bonds5

About 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole

3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole (PubChem CID 8694316) has the molecular formula C20H24N3O4S+ and a molecular weight of 402.50 g/mol. Its IUPAC name is 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
PubChem CID8694316
Molecular FormulaC20H24N3O4S+
Molecular Weight402.50 g/mol
Exact Mass402.15
IUPAC Name3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole
SMILESCc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(-c4ccco4)on3)CC2)c1
InChIInChI=1S/C20H23N3O4S/c1-15-5-6-16(2)20(12-15)28(24,25)23-9-7-22(8-10-23)14-17-13-19(27-21-17)18-4-3-11-26-18/h3-6,11-13H,7-10,14H2,1-2H3/p+1
InChIKeyKJPATIDWKLDPID-UHFFFAOYSA-O
XLogP1.64
TPSA80.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole 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

2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,3,4-oxadiazole
CID 8694170
3-[[4-(2-methoxy-5-methylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-methyl-1,2-oxazole
CID 9185375
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-4-(furan-2-yl)-1,3-thiazole
CID 30463806
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,2-oxazole
CID 8694193
5-(furan-2-yl)-3-[(4-pyridin-1-ium-2-ylpiperazin-1-ium-1-yl)methyl]-1,2-oxazole
CID 8617837
1-(2,5-dimethylphenyl)sulfonyl-4-[(2-methoxy-5-methylphenyl)methyl]piperazin-4-ium
CID 9037095
N-[1-(2,5-dimethylphenyl)sulfonylpiperidin-4-yl]furan-2-carboxamide
CID 108559603
1-(2,5-dimethylphenyl)sulfonyl-4-(furan-2-ylmethylsulfonyl)piperidine
CID 90590683
N-[[5-(furan-2-yl)-1,2-oxazol-3-yl]methyl]-N,2,5-trimethylaniline
CID 112844139
6-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-2,3-dihydro-1H-inden-5-ol
CID 7911223
(2S)-3-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]-2-methylpropanenitrile
CID 8694176
1-(5-bromo-2-methylphenyl)sulfonyl-4-(thiophen-2-ylmethyl)piperazin-4-ium
CID 8814484

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The IUPAC name of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole (CID 8694316) is 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole.
What is the SMILES notation for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The canonical SMILES for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole is Cc1ccc(C)c(S(=O)(=O)N2CC[NH+](Cc3cc(-c4ccco4)on3)CC2)c1.
What is the InChIKey of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
The InChIKey is KJPATIDWKLDPID-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H23N3O4S/c1-15-5-6-16(2)20(12-15)28(24,25)23-9-7-22(8-10-23)14-17-13-19(27-21-17)18-4-3-11-26-18/h3-6,11-13H,7-10,14H2,1-2H3/p+1.
What are the key properties of 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole?
3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole has a molecular weight of 402.50 g/mol, XLogP of 1.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-5-(furan-2-yl)-1,2-oxazole is sourced from PubChem (CID 8694316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).