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

C23H32FN5O3S — CID 59202935

IUPAC2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2cccc(NC(=O)C(C)C)c2)SC1CC(C#N)C(=O)NCCF
InChIInChI=1S/C23H32FN5O3S/c1-4-29-20(12-16(14-25)22(31)27-11-9-24)33-19(23(29)32)8-10-26-17-6-5-7-18(13-17)28-21(30)15(2)3/h5-7,13,15-16,19-20,26H,4,8-12H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyJDPFIZLOUWFJSO-UHFFFAOYSA-N
MW477.61 g/mol
LogP2.99
Rot. Bonds12

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

2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide (PubChem CID 59202935) has the molecular formula C23H32FN5O3S and a molecular weight of 477.61 g/mol. Its IUPAC name is 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide.

Molecular Properties

Compound Name2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide
PubChem CID59202935
Molecular FormulaC23H32FN5O3S
Molecular Weight477.61 g/mol
Exact Mass477.22
IUPAC Name2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2cccc(NC(=O)C(C)C)c2)SC1CC(C#N)C(=O)NCCF
InChIInChI=1S/C23H32FN5O3S/c1-4-29-20(12-16(14-25)22(31)27-11-9-24)33-19(23(29)32)8-10-26-17-6-5-7-18(13-17)28-21(30)15(2)3/h5-7,13,15-16,19-20,26H,4,8-12H2,1-3H3,(H,27,31)(H,28,30)
InChIKeyJDPFIZLOUWFJSO-UHFFFAOYSA-N
XLogP2.99
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.61
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide?
The IUPAC name of 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide (CID 59202935) is 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide.
What is the SMILES notation for 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide?
The canonical SMILES for 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide is CCN1C(=O)C(CCNc2cccc(NC(=O)C(C)C)c2)SC1CC(C#N)C(=O)NCCF.
What is the InChIKey of 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide?
The InChIKey is JDPFIZLOUWFJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32FN5O3S/c1-4-29-20(12-16(14-25)22(31)27-11-9-24)33-19(23(29)32)8-10-26-17-6-5-7-18(13-17)28-21(30)15(2)3/h5-7,13,15-16,19-20,26H,4,8-12H2,1-3H3,(H,27,31)(H,28,30).
What are the key properties of 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide?
2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide has a molecular weight of 477.61 g/mol, XLogP of 2.99, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]-N-(2-fluoroethyl)propanamide is sourced from PubChem (CID 59202935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).