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

C18H21N4O3S2+ — CID 9036940

IUPAC2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20N4O3S2/c1-14(17-19-20-18(25-17)16-8-5-13-26-16)21-9-11-22(12-10-21)27(23,24)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3/p+1/t14-/m1/s1
InChIKeyTUAOVLCWAXPKIW-CQSZACIVSA-O
MW405.53 g/mol
LogP1.45
Rot. Bonds5

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

2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 9036940) has the molecular formula C18H21N4O3S2+ and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID9036940
Molecular FormulaC18H21N4O3S2+
Molecular Weight405.53 g/mol
Exact Mass405.10
IUPAC Name2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C18H20N4O3S2/c1-14(17-19-20-18(25-17)16-8-5-13-26-16)21-9-11-22(12-10-21)27(23,24)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3/p+1/t14-/m1/s1
InChIKeyTUAOVLCWAXPKIW-CQSZACIVSA-O
XLogP1.45
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.53
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-thiophen-2-yl-5-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 9036537
2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028046
2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028909
furan-2-yl-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-4-ium-1-yl]methanone
CID 9034452
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 3-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzoate
CID 55390032
2-[1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 46823064
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoate
CID 46824430
N-(2,6-dimethylphenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9053867
N-tert-butyl-2-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]-1,4-diazepane-1,4-diium-1-yl]acetamide
CID 9131375
1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl 1-(4-chlorophenyl)sulfonylpiperidine-3-carboxylate
CID 55510679
2-[[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 78787636
1-[4-[4-[(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]sulfonylphenyl]ethanone
CID 78788137

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 9036940) is 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is C[C@H](c1nnc(-c2cccs2)o1)[NH+]1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is TUAOVLCWAXPKIW-CQSZACIVSA-O. The full InChI is InChI=1S/C18H20N4O3S2/c1-14(17-19-20-18(25-17)16-8-5-13-26-16)21-9-11-22(12-10-21)27(23,24)15-6-3-2-4-7-15/h2-8,13-14H,9-12H2,1H3/p+1/t14-/m1/s1.
What are the key properties of 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 405.53 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 9036940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).