4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid

C21H18FN3O3S — CID 130422964

IUPAC4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C21H18FN3O3S/c22-16-3-1-15(2-4-16)19-17(14-5-7-23-8-6-14)13-18(29-19)20(26)24-9-11-25(12-10-24)21(27)28/h1-8,13H,9-12H2,(H,27,28)
InChIKeyRERGIZQDTNDYOA-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.05
Rot. Bonds3

About 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid

4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid (PubChem CID 130422964) has the molecular formula C21H18FN3O3S and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid
PubChem CID130422964
Molecular FormulaC21H18FN3O3S
Molecular Weight411.46 g/mol
Exact Mass411.11
IUPAC Name4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)CC1
InChIInChI=1S/C21H18FN3O3S/c22-16-3-1-15(2-4-16)19-17(14-5-7-23-8-6-14)13-18(29-19)20(26)24-9-11-25(12-10-24)21(27)28/h1-8,13H,9-12H2,(H,27,28)
InChIKeyRERGIZQDTNDYOA-UHFFFAOYSA-N
XLogP4.05
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid (CID 130422964) is 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2cc(-c3ccncc3)c(-c3ccc(F)cc3)s2)CC1.
What is the InChIKey of 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid?
The InChIKey is RERGIZQDTNDYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18FN3O3S/c22-16-3-1-15(2-4-16)19-17(14-5-7-23-8-6-14)13-18(29-19)20(26)24-9-11-25(12-10-24)21(27)28/h1-8,13H,9-12H2,(H,27,28).
What are the key properties of 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid?
4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid has a molecular weight of 411.46 g/mol, XLogP of 4.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-fluorophenyl)-4-pyridin-4-ylthiophene-2-carbonyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 130422964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).