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

C23H31F2N5O3S — CID 59202890

IUPAC2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
SMILESCCN1C(=O)C(CCNc2cccc(NC(=O)C(C)C)c2)SC1CC(C#N)C(=O)NCC(F)F
InChIInChI=1S/C23H31F2N5O3S/c1-4-30-20(10-15(12-26)22(32)28-13-19(24)25)34-18(23(30)33)8-9-27-16-6-5-7-17(11-16)29-21(31)14(2)3/h5-7,11,14-15,18-20,27H,4,8-10,13H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyONYFSRFEICIKNH-UHFFFAOYSA-N
MW495.60 g/mol
LogP3.28
Rot. Bonds12

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

2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide (PubChem CID 59202890) has the molecular formula C23H31F2N5O3S and a molecular weight of 495.60 g/mol. Its IUPAC name is 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide.

Molecular Properties

Compound Name2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
PubChem CID59202890
Molecular FormulaC23H31F2N5O3S
Molecular Weight495.60 g/mol
Exact Mass495.21
IUPAC Name2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide
SMILESCCN1C(=O)C(CCNc2cccc(NC(=O)C(C)C)c2)SC1CC(C#N)C(=O)NCC(F)F
InChIInChI=1S/C23H31F2N5O3S/c1-4-30-20(10-15(12-26)22(32)28-13-19(24)25)34-18(23(30)33)8-9-27-16-6-5-7-17(11-16)29-21(31)14(2)3/h5-7,11,14-15,18-20,27H,4,8-10,13H2,1-3H3,(H,28,32)(H,29,31)
InChIKeyONYFSRFEICIKNH-UHFFFAOYSA-N
XLogP3.28
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.60
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide?
The IUPAC name of 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide (CID 59202890) is 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide.
What is the SMILES notation for 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide?
The canonical SMILES for 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide is CCN1C(=O)C(CCNc2cccc(NC(=O)C(C)C)c2)SC1CC(C#N)C(=O)NCC(F)F.
What is the InChIKey of 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide?
The InChIKey is ONYFSRFEICIKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O3S/c1-4-30-20(10-15(12-26)22(32)28-13-19(24)25)34-18(23(30)33)8-9-27-16-6-5-7-17(11-16)29-21(31)14(2)3/h5-7,11,14-15,18-20,27H,4,8-10,13H2,1-3H3,(H,28,32)(H,29,31).
What are the key properties of 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide?
2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide has a molecular weight of 495.60 g/mol, XLogP of 3.28, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2,2-difluoroethyl)-3-[3-ethyl-5-[2-[3-(2-methylpropanoylamino)anilino]ethyl]-4-oxo-1,3-thiazolidin-2-yl]propanamide is sourced from PubChem (CID 59202890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).