2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

C21H20FN4OS+ — CID 2570527

IUPAC2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C21H19FN4OS/c22-16-7-5-14(6-8-16)20-25-24-19(27-20)13-26-11-9-15(10-12-26)21-23-17-3-1-2-4-18(17)28-21/h1-8,15H,9-13H2/p+1
InChIKeyLYHNXOLTRNCOGM-UHFFFAOYSA-O
MW395.48 g/mol
LogP3.45
Rot. Bonds4

About 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole

2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (PubChem CID 2570527) has the molecular formula C21H20FN4OS+ and a molecular weight of 395.48 g/mol. Its IUPAC name is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
PubChem CID2570527
Molecular FormulaC21H20FN4OS+
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
SMILESFc1ccc(-c2nnc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)o2)cc1
InChIInChI=1S/C21H19FN4OS/c22-16-7-5-14(6-8-16)20-25-24-19(27-20)13-26-11-9-15(10-12-26)21-23-17-3-1-2-4-18(17)28-21/h1-8,15H,9-13H2/p+1
InChIKeyLYHNXOLTRNCOGM-UHFFFAOYSA-O
XLogP3.45
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole with MolForge

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Related Compounds

4-[3-[5-(1,3-Benzothiazol-2-ylmethylsulfanyl)-1,3,4-oxadiazol-2-yl]phenyl]sulfonylmorpholine
CID 2401066
2-[[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 2570528
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 156009621
2-([4-[(5-Phenyl-1,3,4-oxadiazol-2-yl)methyl]piperazin-1-yl]methyl)-1,3-benzothiazole
CID 9390285
2-[3-(1,3-Benzothiazol-2-yl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-2-yl]-5-methyl-1,3,4-oxadiazole
CID 46925871
2-[[2-(1,3-Benzothiazol-2-yl)pyrrolidin-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole
CID 4788904
Benzo[d]thiazol-6-yl(4-(5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl)piperidin-1-yl)methanone
CID 45540861
2-(4-Fluorophenyl)-5-(1-((2-phenylthiazol-4-yl)methyl)piperidin-4-yl)-1,3,4-oxadiazole
CID 56766046
2-[4-(1,3-Benzothiazol-2-yl)phenyl]-5-pyridin-2-yl-1,3,4-oxadiazole
CID 156016534
2-Phenyl-5-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3,4-oxadiazole
CID 139220783
2-[1-[4-(1,3-Benzothiazol-2-yl)piperidin-1-yl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 16296170
2-(1,3-Benzothiazol-2-yl)-5-(4-chlorophenyl)-1,3,4-oxadiazole
CID 12208012

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole (CID 2570527) is 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is Fc1ccc(-c2nnc(C[NH+]3CCC(c4nc5ccccc5s4)CC3)o2)cc1.
What is the InChIKey of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
The InChIKey is LYHNXOLTRNCOGM-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H19FN4OS/c22-16-7-5-14(6-8-16)20-25-24-19(27-20)13-26-11-9-15(10-12-26)21-23-17-3-1-2-4-18(17)28-21/h1-8,15H,9-13H2/p+1.
What are the key properties of 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole?
2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole has a molecular weight of 395.48 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzothiazol-2-yl)piperidin-1-ium-1-yl]methyl]-5-(4-fluorophenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2570527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).