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

C25H34F3N5O3S — CID 59202918

IUPACN-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(=O)C(C)(C)C)c2)SC1CC(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H34F3N5O3S/c1-6-33-20(12-16(14-29)21(34)31-15-25(26,27)28)37-19(22(33)35)10-11-30-17-8-7-9-18(13-17)32(5)23(36)24(2,3)4/h7-9,13,16,19-20,30H,6,10-12,15H2,1-5H3,(H,31,34)
InChIKeyROSIFQWWYOTZAY-UHFFFAOYSA-N
MW541.64 g/mol
LogP4.00
Rot. Bonds10

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

N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide (PubChem CID 59202918) has the molecular formula C25H34F3N5O3S and a molecular weight of 541.64 g/mol. Its IUPAC name is N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide.

Molecular Properties

Compound NameN-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
PubChem CID59202918
Molecular FormulaC25H34F3N5O3S
Molecular Weight541.64 g/mol
Exact Mass541.23
IUPAC NameN-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(=O)C(C)(C)C)c2)SC1CC(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H34F3N5O3S/c1-6-33-20(12-16(14-29)21(34)31-15-25(26,27)28)37-19(22(33)35)10-11-30-17-8-7-9-18(13-17)32(5)23(36)24(2,3)4/h7-9,13,16,19-20,30H,6,10-12,15H2,1-5H3,(H,31,34)
InChIKeyROSIFQWWYOTZAY-UHFFFAOYSA-N
XLogP4.00
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.64
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-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-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide (CID 59202918) is N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-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-oxo-3-(2,2,2-trifluoroethylamino)propyl]-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-oxo-3-(2,2,2-trifluoroethylamino)propyl]-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)F.
What is the InChIKey of N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide?
The InChIKey is ROSIFQWWYOTZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34F3N5O3S/c1-6-33-20(12-16(14-29)21(34)31-15-25(26,27)28)37-19(22(33)35)10-11-30-17-8-7-9-18(13-17)32(5)23(36)24(2,3)4/h7-9,13,16,19-20,30H,6,10-12,15H2,1-5H3,(H,31,34).
What are the key properties of N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide?
N-[3-[2-[2-[2-cyano-3-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide has a molecular weight of 541.64 g/mol, XLogP of 4.00, 10 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-oxo-3-(2,2,2-trifluoroethylamino)propyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 59202918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).