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

C22H29F2N5O3S — CID 59202911

IUPAC3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(C)=O)c2)SC1CC(C#N)C(=O)NCC(F)F
InChIInChI=1S/C22H29F2N5O3S/c1-4-29-20(10-15(12-25)21(31)27-13-19(23)24)33-18(22(29)32)8-9-26-16-6-5-7-17(11-16)28(3)14(2)30/h5-7,11,15,18-20,26H,4,8-10,13H2,1-3H3,(H,27,31)
InChIKeyWWOWWTSNDCEREN-UHFFFAOYSA-N
MW481.57 g/mol
LogP2.67
Rot. Bonds11

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

3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide (PubChem CID 59202911) has the molecular formula C22H29F2N5O3S and a molecular weight of 481.57 g/mol. Its IUPAC name is 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide.

Molecular Properties

Compound Name3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide
PubChem CID59202911
Molecular FormulaC22H29F2N5O3S
Molecular Weight481.57 g/mol
Exact Mass481.20
IUPAC Name3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide
SMILESCCN1C(=O)C(CCNc2cccc(N(C)C(C)=O)c2)SC1CC(C#N)C(=O)NCC(F)F
InChIInChI=1S/C22H29F2N5O3S/c1-4-29-20(10-15(12-25)21(31)27-13-19(23)24)33-18(22(29)32)8-9-26-16-6-5-7-17(11-16)28(3)14(2)30/h5-7,11,15,18-20,26H,4,8-10,13H2,1-3H3,(H,27,31)
InChIKeyWWOWWTSNDCEREN-UHFFFAOYSA-N
XLogP2.67
TPSA105.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.57
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide?
The IUPAC name of 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide (CID 59202911) is 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide.
What is the SMILES notation for 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide?
The canonical SMILES for 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide is CCN1C(=O)C(CCNc2cccc(N(C)C(C)=O)c2)SC1CC(C#N)C(=O)NCC(F)F.
What is the InChIKey of 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide?
The InChIKey is WWOWWTSNDCEREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O3S/c1-4-29-20(10-15(12-25)21(31)27-13-19(23)24)33-18(22(29)32)8-9-26-16-6-5-7-17(11-16)28(3)14(2)30/h5-7,11,15,18-20,26H,4,8-10,13H2,1-3H3,(H,27,31).
What are the key properties of 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide?
3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide has a molecular weight of 481.57 g/mol, XLogP of 2.67, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[3-[acetyl(methyl)amino]anilino]ethyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2-difluoroethyl)propanamide is sourced from PubChem (CID 59202911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).