1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid

C25H23ClN6O4S — CID 59849056

About 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid

1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid (PubChem CID 59849056) has the molecular formula C25H23ClN6O4S and a molecular weight of 539.02 g/mol. Its IUPAC name is 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid
• PubChem CID: 59849056
• Molecular Formula: C25H23ClN6O4S
• Molecular Weight: 539.02 g/mol
• Exact Mass: 538.12
• IUPAC Name: 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid
• SMILES: O=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2N2CCC(C(=O)O)CC2)nn1)c1ccc(Cl)s1
• InChI: InChI=1S/C25H23ClN6O4S/c26-22-7-6-21(37-22)24(34)27-14-17-15-32(29-28-17)19-5-4-18(31-10-2-1-3-23(31)33)13-20(19)30-11-8-16(9-12-30)25(35)36/h1-7,10,13,15-16H,8-9,11-12,14H2,(H,27,34)(H,35,36)
• InChIKey: JWCJYKXDVIUNSF-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 122.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.02
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid (CID 59849056) is 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid is O=C(NCc1cn(-c2ccc(-n3ccccc3=O)cc2N2CCC(C(=O)O)CC2)nn1)c1ccc(Cl)s1.

What is the InChIKey of 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid?

The InChIKey is JWCJYKXDVIUNSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN6O4S/c26-22-7-6-21(37-22)24(34)27-14-17-15-32(29-28-17)19-5-4-18(31-10-2-1-3-23(31)33)13-20(19)30-11-8-16(9-12-30)25(35)36/h1-7,10,13,15-16H,8-9,11-12,14H2,(H,27,34)(H,35,36).

What are the key properties of 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid?

1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid has a molecular weight of 539.02 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[[(5-chlorothiophene-2-carbonyl)amino]methyl]triazol-1-yl]-5-(2-oxo-1-pyridinyl)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 59849056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).