2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide

C26H38FN5O3S — CID 59202924

IUPAC2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2cccc(OCCN3CCCCC3)c2)SC1CC(C#N)C(=O)NCCF
InChIInChI=1S/C26H38FN5O3S/c1-2-32-24(17-20(19-28)25(33)30-12-10-27)36-23(26(32)34)9-11-29-21-7-6-8-22(18-21)35-16-15-31-13-4-3-5-14-31/h6-8,18,20,23-24,29H,2-5,9-17H2,1H3,(H,30,33)
InChIKeyBQUWZMMWXNZPER-UHFFFAOYSA-N
MW519.69 g/mol
LogP3.26
Rot. Bonds14

About 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide

2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide (PubChem CID 59202924) has the molecular formula C26H38FN5O3S and a molecular weight of 519.69 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide
PubChem CID59202924
Molecular FormulaC26H38FN5O3S
Molecular Weight519.69 g/mol
Exact Mass519.27
IUPAC Name2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2cccc(OCCN3CCCCC3)c2)SC1CC(C#N)C(=O)NCCF
InChIInChI=1S/C26H38FN5O3S/c1-2-32-24(17-20(19-28)25(33)30-12-10-27)36-23(26(32)34)9-11-29-21-7-6-8-22(18-21)35-16-15-31-13-4-3-5-14-31/h6-8,18,20,23-24,29H,2-5,9-17H2,1H3,(H,30,33)
InChIKeyBQUWZMMWXNZPER-UHFFFAOYSA-N
XLogP3.26
TPSA97.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.69
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide?
The IUPAC name of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide (CID 59202924) is 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide.
What is the SMILES notation for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide?
The canonical SMILES for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide is CCN1C(=O)C(CCNc2cccc(OCCN3CCCCC3)c2)SC1CC(C#N)C(=O)NCCF.
What is the InChIKey of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide?
The InChIKey is BQUWZMMWXNZPER-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38FN5O3S/c1-2-32-24(17-20(19-28)25(33)30-12-10-27)36-23(26(32)34)9-11-29-21-7-6-8-22(18-21)35-16-15-31-13-4-3-5-14-31/h6-8,18,20,23-24,29H,2-5,9-17H2,1H3,(H,30,33).
What are the key properties of 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide?
2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide has a molecular weight of 519.69 g/mol, XLogP of 3.26, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethyl-4-oxo-5-[2-[3-(2-piperidin-1-ylethoxy)anilino]ethyl]-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide is sourced from PubChem (CID 59202924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).