3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole

C21H26N4O3S2 — CID 112815197

IUPAC3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4ccsc4)n3)CC2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-3-16(2)17-4-6-19(7-5-17)30(26,27)25-11-9-24(10-12-25)14-20-22-21(28-23-20)18-8-13-29-15-18/h4-8,13,15-16H,3,9-12,14H2,1-2H3
InChIKeyQYDZSNFSXQQEIJ-UHFFFAOYSA-N
MW446.60 g/mol
LogP3.82
Rot. Bonds7

About 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole

3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole (PubChem CID 112815197) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
PubChem CID112815197
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole
SMILESCCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4ccsc4)n3)CC2)cc1
InChIInChI=1S/C21H26N4O3S2/c1-3-16(2)17-4-6-19(7-5-17)30(26,27)25-11-9-24(10-12-25)14-20-22-21(28-23-20)18-8-13-29-15-18/h4-8,13,15-16H,3,9-12,14H2,1-2H3
InChIKeyQYDZSNFSXQQEIJ-UHFFFAOYSA-N
XLogP3.82
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-3-methyl-1,2-oxazole
CID 51245978
1-(4-butan-2-ylphenyl)sulfonyl-4-[(5-methylfuran-2-yl)methyl]piperazine
CID 17060359
1-[4-[4-[(5-phenyl-1,2,4-oxadiazol-3-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 112804268
5-(3-fluorophenyl)-3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692229
1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidine-4-carbaldehyde
CID 62654121
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-5-(4-methylphenyl)-1,2,4-oxadiazole
CID 42879831
5-(3-chlorophenyl)-3-[[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692237
5-(3-chlorophenyl)-3-[[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 42692236
1-(4-butan-2-ylphenyl)sulfonylazepane
CID 19682627
1-(4-butan-2-ylphenyl)sulfonyl-4-(2-methoxyethyl)piperazine
CID 71189179
[4-ethyl-1-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]piperidin-2-yl]methanamine
CID 103353164
3-[[4-(4-bromophenyl)sulfonylpiperazin-1-yl]methyl]-5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42692231

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole (CID 112815197) is 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole is CCC(C)c1ccc(S(=O)(=O)N2CCN(Cc3noc(-c4ccsc4)n3)CC2)cc1.
What is the InChIKey of 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
The InChIKey is QYDZSNFSXQQEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c1-3-16(2)17-4-6-19(7-5-17)30(26,27)25-11-9-24(10-12-25)14-20-22-21(28-23-20)18-8-13-29-15-18/h4-8,13,15-16H,3,9-12,14H2,1-2H3.
What are the key properties of 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole?
3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole has a molecular weight of 446.60 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-butan-2-ylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 112815197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).