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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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).