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

C18H20FN4OS+ — CID 9028046

IUPAC2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc(-c2cccs2)o1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN4OS/c1-13(17-20-21-18(24-17)16-3-2-12-25-16)22-8-10-23(11-9-22)15-6-4-14(19)5-7-15/h2-7,12-13H,8-11H2,1H3/p+1/t13-/m0/s1
InChIKeyBMECJIAPAPAQAX-ZDUSSCGKSA-O
MW359.45 g/mol
LogP2.40
Rot. Bonds4

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

2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (PubChem CID 9028046) has the molecular formula C18H20FN4OS+ and a molecular weight of 359.45 g/mol. Its IUPAC name is 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
PubChem CID9028046
Molecular FormulaC18H20FN4OS+
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
SMILESC[C@@H](c1nnc(-c2cccs2)o1)[NH+]1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C18H19FN4OS/c1-13(17-20-21-18(24-17)16-3-2-12-25-16)22-8-10-23(11-9-22)15-6-4-14(19)5-7-15/h2-7,12-13H,8-11H2,1H3/p+1/t13-/m0/s1
InChIKeyBMECJIAPAPAQAX-ZDUSSCGKSA-O
XLogP2.40
TPSA46.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(1R)-1-[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9028909
2-thiophen-2-yl-5-[(1R)-1-(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)ethyl]-1,3,4-oxadiazole
CID 9036537
2-[(1R)-1-[4-(benzenesulfonyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 9036940
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
(4-fluorophenyl)-[4-[(1R)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]methanone
CID 36876738
1-(4-fluorophenyl)-4-[(1S)-2-methyl-1-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]propyl]piperazin-4-ium
CID 7389574
N-(3-fluorophenyl)-2-[4-[(1S)-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]piperazine-1,4-diium-1-yl]acetamide
CID 9044717
(1R)-N-[2-(4-fluorophenyl)ethyl]-N-methyl-1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethanamine
CID 95157002
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
2-[(1S)-1-(6,7-diethoxy-1,2,3,4-tetrahydroisoquinolin-2-ium-2-yl)ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole
CID 8993368
2-methoxy-4-morpholin-4-yl-N-[1-(5-thiophen-2-yl-1,3,4-oxadiazol-2-yl)ethyl]benzamide
CID 162506096

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The IUPAC name of 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole (CID 9028046) is 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is C[C@@H](c1nnc(-c2cccs2)o1)[NH+]1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
The InChIKey is BMECJIAPAPAQAX-ZDUSSCGKSA-O. The full InChI is InChI=1S/C18H19FN4OS/c1-13(17-20-21-18(24-17)16-3-2-12-25-16)22-8-10-23(11-9-22)15-6-4-14(19)5-7-15/h2-7,12-13H,8-11H2,1H3/p+1/t13-/m0/s1.
What are the key properties of 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole?
2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole has a molecular weight of 359.45 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]ethyl]-5-thiophen-2-yl-1,3,4-oxadiazole is sourced from PubChem (CID 9028046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).