2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid

C18H19BrFN7O3S — CID 66696801

About 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid

2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid (PubChem CID 66696801) has the molecular formula C18H19BrFN7O3S and a molecular weight of 512.37 g/mol. Its IUPAC name is 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid
• PubChem CID: 66696801
• Molecular Formula: C18H19BrFN7O3S
• Molecular Weight: 512.37 g/mol
• Exact Mass: 511.04
• IUPAC Name: 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid
• SMILES: CCC(C(=O)O)n1nnnc1-c1nnc(N2CCC(Oc3cc(F)ccc3Br)CC2)s1
• InChI: InChI=1S/C18H19BrFN7O3S/c1-2-13(17(28)29)27-15(21-24-25-27)16-22-23-18(31-16)26-7-5-11(6-8-26)30-14-9-10(20)3-4-12(14)19/h3-4,9,11,13H,2,5-8H2,1H3,(H,28,29)
• InChIKey: CUDJUFBGHPENHW-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 119.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.37
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid?

The IUPAC name of 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid (CID 66696801) is 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid.

What is the SMILES notation for 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid?

The canonical SMILES for 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid is CCC(C(=O)O)n1nnnc1-c1nnc(N2CCC(Oc3cc(F)ccc3Br)CC2)s1.

What is the InChIKey of 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid?

The InChIKey is CUDJUFBGHPENHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrFN7O3S/c1-2-13(17(28)29)27-15(21-24-25-27)16-22-23-18(31-16)26-7-5-11(6-8-26)30-14-9-10(20)3-4-12(14)19/h3-4,9,11,13H,2,5-8H2,1H3,(H,28,29).

What are the key properties of 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid?

2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid has a molecular weight of 512.37 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-1,3,4-thiadiazol-2-yl]tetrazol-1-yl]butanoic acid is sourced from PubChem (CID 66696801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).