N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide

C25H35F2N5O3S — CID 59202959

About N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide

N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide (PubChem CID 59202959) has the molecular formula C25H35F2N5O3S and a molecular weight of 523.65 g/mol. Its IUPAC name is N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
• PubChem CID: 59202959
• Molecular Formula: C25H35F2N5O3S
• Molecular Weight: 523.65 g/mol
• Exact Mass: 523.24
• IUPAC Name: N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
• SMILES: CCN1C(=O)C(CCNc2cccc(N(C)C(=O)C(C)(C)C)c2)SC1CC(C#N)C(=O)NCC(F)F
• InChI: InChI=1S/C25H35F2N5O3S/c1-6-32-21(12-16(14-28)22(33)30-15-20(26)27)36-19(23(32)34)10-11-29-17-8-7-9-18(13-17)31(5)24(35)25(2,3)4/h7-9,13,16,19-21,29H,6,10-12,15H2,1-5H3,(H,30,33)
• InChIKey: IBHZMZHVUMQYAW-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 105.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.65
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide?

The IUPAC name of N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide (CID 59202959) is N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide.

What is the SMILES notation for N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide?

The canonical SMILES for N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide is CCN1C(=O)C(CCNc2cccc(N(C)C(=O)C(C)(C)C)c2)SC1CC(C#N)C(=O)NCC(F)F.

What is the InChIKey of N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide?

The InChIKey is IBHZMZHVUMQYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F2N5O3S/c1-6-32-21(12-16(14-28)22(33)30-15-20(26)27)36-19(23(32)34)10-11-29-17-8-7-9-18(13-17)31(5)24(35)25(2,3)4/h7-9,13,16,19-21,29H,6,10-12,15H2,1-5H3,(H,30,33).

What are the key properties of N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide?

N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide has a molecular weight of 523.65 g/mol, XLogP of 3.70, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-[2-cyano-3-(2,2-difluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 59202959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).