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

C25H36FN5O3S — CID 59202997

IUPACN-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-3-oxopropyl]-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)NCCF
InChIInChI=1S/C25H36FN5O3S/c1-6-31-21(14-17(16-27)22(32)29-13-11-26)35-20(23(31)33)10-12-28-18-8-7-9-19(15-18)30(5)24(34)25(2,3)4/h7-9,15,17,20-21,28H,6,10-14H2,1-5H3,(H,29,32)
InChIKeyGCDNGTJOOCTULS-UHFFFAOYSA-N
MW505.66 g/mol
LogP3.40
Rot. Bonds11

About N-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-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-fluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide (PubChem CID 59202997) has the molecular formula C25H36FN5O3S and a molecular weight of 505.66 g/mol. Its IUPAC name is N-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-3-oxopropyl]-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-(2-fluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide
PubChem CID59202997
Molecular FormulaC25H36FN5O3S
Molecular Weight505.66 g/mol
Exact Mass505.25
IUPAC NameN-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-3-oxopropyl]-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)NCCF
InChIInChI=1S/C25H36FN5O3S/c1-6-31-21(14-17(16-27)22(32)29-13-11-26)35-20(23(31)33)10-12-28-18-8-7-9-19(15-18)30(5)24(34)25(2,3)4/h7-9,15,17,20-21,28H,6,10-14H2,1-5H3,(H,29,32)
InChIKeyGCDNGTJOOCTULS-UHFFFAOYSA-N
XLogP3.40
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.66
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-3-oxopropyl]-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-(2-fluoroethylamino)-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-fluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide (CID 59202997) is N-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-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-fluoroethylamino)-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-fluoroethylamino)-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)NCCF.
What is the InChIKey of N-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide?
The InChIKey is GCDNGTJOOCTULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36FN5O3S/c1-6-31-21(14-17(16-27)22(32)29-13-11-26)35-20(23(31)33)10-12-28-18-8-7-9-19(15-18)30(5)24(34)25(2,3)4/h7-9,15,17,20-21,28H,6,10-14H2,1-5H3,(H,29,32).
What are the key properties of N-[3-[2-[2-[2-cyano-3-(2-fluoroethylamino)-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-fluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide has a molecular weight of 505.66 g/mol, XLogP of 3.40, 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-fluoroethylamino)-3-oxopropyl]-3-ethyl-4-oxo-1,3-thiazolidin-5-yl]ethylamino]phenyl]-N,2,2-trimethylpropanamide is sourced from PubChem (CID 59202997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).