2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole

C16H21FN4OS — CID 139013167

IUPAC2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCC(Oc3ncccc3F)CC2)s1
InChIInChI=1S/C16H21FN4OS/c1-16(2,3)14-19-20-15(23-14)21-9-6-11(7-10-21)22-13-12(17)5-4-8-18-13/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyDFCJSOVLNYLMMG-UHFFFAOYSA-N
MW336.44 g/mol
LogP3.42
Rot. Bonds3

About 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole

2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole (PubChem CID 139013167) has the molecular formula C16H21FN4OS and a molecular weight of 336.44 g/mol. Its IUPAC name is 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole
PubChem CID139013167
Molecular FormulaC16H21FN4OS
Molecular Weight336.44 g/mol
Exact Mass336.14
IUPAC Name2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole
SMILESCC(C)(C)c1nnc(N2CCC(Oc3ncccc3F)CC2)s1
InChIInChI=1S/C16H21FN4OS/c1-16(2,3)14-19-20-15(23-14)21-9-6-11(7-10-21)22-13-12(17)5-4-8-18-13/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyDFCJSOVLNYLMMG-UHFFFAOYSA-N
XLogP3.42
TPSA51.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.44
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole?
The IUPAC name of 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole (CID 139013167) is 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole.
What is the SMILES notation for 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole?
The canonical SMILES for 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole is CC(C)(C)c1nnc(N2CCC(Oc3ncccc3F)CC2)s1.
What is the InChIKey of 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole?
The InChIKey is DFCJSOVLNYLMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4OS/c1-16(2,3)14-19-20-15(23-14)21-9-6-11(7-10-21)22-13-12(17)5-4-8-18-13/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole?
2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole has a molecular weight of 336.44 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[4-[(3-fluoro-2-pyridinyl)oxy]piperidin-1-yl]-1,3,4-thiadiazole is sourced from PubChem (CID 139013167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).