5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole

C21H26N4O3S2 — CID 78829542

IUPAC5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESO=S(=O)(CCN1CCN(CCCc2nc(-c3cccs3)no2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O3S2/c26-30(27,18-6-2-1-3-7-18)17-15-25-13-11-24(12-14-25)10-4-9-20-22-21(23-28-20)19-8-5-16-29-19/h1-3,5-8,16H,4,9-15,17H2
InChIKeyTVHPDNZNWCMOQA-UHFFFAOYSA-N
MW446.60 g/mol
LogP2.82
Rot. Bonds9

About 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole

5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole (PubChem CID 78829542) has the molecular formula C21H26N4O3S2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
PubChem CID78829542
Molecular FormulaC21H26N4O3S2
Molecular Weight446.60 g/mol
Exact Mass446.14
IUPAC Name5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
SMILESO=S(=O)(CCN1CCN(CCCc2nc(-c3cccs3)no2)CC1)c1ccccc1
InChIInChI=1S/C21H26N4O3S2/c26-30(27,18-6-2-1-3-7-18)17-15-25-13-11-24(12-14-25)10-4-9-20-22-21(23-28-20)19-8-5-16-29-19/h1-3,5-8,16H,4,9-15,17H2
InChIKeyTVHPDNZNWCMOQA-UHFFFAOYSA-N
XLogP2.82
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole with MolForge

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Related Compounds

5-[3-(4-benzylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 55409511
5-phenyl-3-[[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methyl]-1,2,4-oxadiazole
CID 112803330
[1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidin-4-yl]methanol
CID 60500930
N-[1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidin-4-yl]benzamide
CID 33107633
(4-methylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 51263051
3-(benzenesulfonyl)-N-[(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl]propanamide
CID 110310602
5-[3-[4-[(1-propyltetrazol-5-yl)methyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 78825450
(4-methylsulfinylphenyl)-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]methanone
CID 78826694
4-methyl-1-[4-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperazin-1-yl]pentan-1-one
CID 55446960
1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]pyrrolidin-2-one
CID 28737412
5-[3-(3-methylpiperazin-1-yl)propyl]-3-thiophen-2-yl-1,2,4-oxadiazole
CID 65448841
N-methyl-1-[3-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)propyl]piperidine-4-carboxamide
CID 35318189

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The IUPAC name of 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole (CID 78829542) is 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole is O=S(=O)(CCN1CCN(CCCc2nc(-c3cccs3)no2)CC1)c1ccccc1.
What is the InChIKey of 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
The InChIKey is TVHPDNZNWCMOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S2/c26-30(27,18-6-2-1-3-7-18)17-15-25-13-11-24(12-14-25)10-4-9-20-22-21(23-28-20)19-8-5-16-29-19/h1-3,5-8,16H,4,9-15,17H2.
What are the key properties of 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole?
5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole has a molecular weight of 446.60 g/mol, XLogP of 2.82, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-[2-(benzenesulfonyl)ethyl]piperazin-1-yl]propyl]-3-thiophen-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 78829542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).