N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide

C22H22N6O2S — CID 167118530

About N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide (PubChem CID 167118530) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide
• PubChem CID: 167118530
• Molecular Formula: C22H22N6O2S
• Molecular Weight: 434.53 g/mol
• Exact Mass: 434.15
• IUPAC Name: N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide
• SMILES: CC(C)n1nccc1-c1ccc2nccc(C(=O)NCC(=O)N3CSCC3C#N)c2c1
• InChI: InChI=1S/C22H22N6O2S/c1-14(2)28-20(6-8-26-28)15-3-4-19-18(9-15)17(5-7-24-19)22(30)25-11-21(29)27-13-31-12-16(27)10-23/h3-9,14,16H,11-13H2,1-2H3,(H,25,30)
• InChIKey: OQLNKXGKXHJYFN-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 103.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.53
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide?

The IUPAC name of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide (CID 167118530) is N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide.

What is the SMILES notation for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide?

The canonical SMILES for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide is CC(C)n1nccc1-c1ccc2nccc(C(=O)NCC(=O)N3CSCC3C#N)c2c1.

What is the InChIKey of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide?

The InChIKey is OQLNKXGKXHJYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O2S/c1-14(2)28-20(6-8-26-28)15-3-4-19-18(9-15)17(5-7-24-19)22(30)25-11-21(29)27-13-31-12-16(27)10-23/h3-9,14,16H,11-13H2,1-2H3,(H,25,30).

What are the key properties of N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide?

N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide has a molecular weight of 434.53 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(4-cyano-1,3-thiazolidin-3-yl)-2-oxoethyl]-6-(2-propan-2-ylpyrazol-3-yl)quinoline-4-carboxamide is sourced from PubChem (CID 167118530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).