1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

C14H13BrFN3O2S — CID 122047366

IUPAC1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nnc(-c3cc(Br)ccc3F)s2)CC1
InChIInChI=1S/C14H13BrFN3O2S/c15-9-1-2-11(16)10(7-9)12-17-18-14(22-12)19-5-3-8(4-6-19)13(20)21/h1-2,7-8H,3-6H2,(H,20,21)
InChIKeyIKGLGQJZDMQSFB-UHFFFAOYSA-N
MW386.25 g/mol
LogP3.41
Rot. Bonds3

About 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid

1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid (PubChem CID 122047366) has the molecular formula C14H13BrFN3O2S and a molecular weight of 386.25 g/mol. Its IUPAC name is 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
PubChem CID122047366
Molecular FormulaC14H13BrFN3O2S
Molecular Weight386.25 g/mol
Exact Mass384.99
IUPAC Name1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(c2nnc(-c3cc(Br)ccc3F)s2)CC1
InChIInChI=1S/C14H13BrFN3O2S/c15-9-1-2-11(16)10(7-9)12-17-18-14(22-12)19-5-3-8(4-6-19)13(20)21/h1-2,7-8H,3-6H2,(H,20,21)
InChIKeyIKGLGQJZDMQSFB-UHFFFAOYSA-N
XLogP3.41
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid (CID 122047366) is 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid is O=C(O)C1CCN(c2nnc(-c3cc(Br)ccc3F)s2)CC1.
What is the InChIKey of 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
The InChIKey is IKGLGQJZDMQSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrFN3O2S/c15-9-1-2-11(16)10(7-9)12-17-18-14(22-12)19-5-3-8(4-6-19)13(20)21/h1-2,7-8H,3-6H2,(H,20,21).
What are the key properties of 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid?
1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid has a molecular weight of 386.25 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122047366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).