N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide

C22H23F2N5O2S — CID 164533182

About N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide (PubChem CID 164533182) has the molecular formula C22H23F2N5O2S and a molecular weight of 459.52 g/mol. Its IUPAC name is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide
• PubChem CID: 164533182
• Molecular Formula: C22H23F2N5O2S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide
• SMILES: C[C@H]1CC(F)(F)CCN1c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1
• InChI: InChI=1S/C22H23F2N5O2S/c1-14-9-22(23,24)5-7-28(14)15-2-3-19-18(8-15)17(4-6-26-19)21(31)27-11-20(30)29-13-32-12-16(29)10-25/h2-4,6,8,14,16H,5,7,9,11-13H2,1H3,(H,27,31)/t14-,16+/m0/s1
• InChIKey: DGQDJAFQIAPENQ-GOEBONIOSA-N
• XLogP: 3.01
• TPSA: 89.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide (CID 164533182) is N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide.

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

The canonical SMILES for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide is C[C@H]1CC(F)(F)CCN1c1ccc2nccc(C(=O)NCC(=O)N3CSC[C@H]3C#N)c2c1.

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

The InChIKey is DGQDJAFQIAPENQ-GOEBONIOSA-N. The full InChI is InChI=1S/C22H23F2N5O2S/c1-14-9-22(23,24)5-7-28(14)15-2-3-19-18(8-15)17(4-6-26-19)21(31)27-11-20(30)29-13-32-12-16(29)10-25/h2-4,6,8,14,16H,5,7,9,11-13H2,1H3,(H,27,31)/t14-,16+/m0/s1.

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

N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide has a molecular weight of 459.52 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(4R)-4-cyano-1,3-thiazolidin-3-yl]-2-oxoethyl]-6-[(2S)-4,4-difluoro-2-methylpiperidin-1-yl]quinoline-4-carboxamide is sourced from PubChem (CID 164533182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).