2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

C23H23FN6OS — CID 16515584

IUPAC2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(-n2c(CN3CCCCC3)nnc2SCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H23FN6OS/c24-18-9-11-19(12-10-18)30-20(15-29-13-5-2-6-14-29)25-28-23(30)32-16-21-26-27-22(31-21)17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2
InChIKeyUOBIIRUBQOTGGB-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.73
Rot. Bonds7

About 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole

2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (PubChem CID 16515584) has the molecular formula C23H23FN6OS and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
PubChem CID16515584
Molecular FormulaC23H23FN6OS
Molecular Weight450.54 g/mol
Exact Mass450.16
IUPAC Name2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole
SMILESFc1ccc(-n2c(CN3CCCCC3)nnc2SCc2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C23H23FN6OS/c24-18-9-11-19(12-10-18)30-20(15-29-13-5-2-6-14-29)25-28-23(30)32-16-21-26-27-22(31-21)17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2
InChIKeyUOBIIRUBQOTGGB-UHFFFAOYSA-N
XLogP4.73
TPSA72.87 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The IUPAC name of 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole (CID 16515584) is 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is Fc1ccc(-n2c(CN3CCCCC3)nnc2SCc2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
The InChIKey is UOBIIRUBQOTGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN6OS/c24-18-9-11-19(12-10-18)30-20(15-29-13-5-2-6-14-29)25-28-23(30)32-16-21-26-27-22(31-21)17-7-3-1-4-8-17/h1,3-4,7-12H,2,5-6,13-16H2.
What are the key properties of 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole?
2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole has a molecular weight of 450.54 g/mol, XLogP of 4.73, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-fluorophenyl)-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,3,4-oxadiazole is sourced from PubChem (CID 16515584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).