2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide

C16H19F3N6O2S — CID 143242337

IUPAC2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN1C(=O)[C@@H](CNc2cccc(N)n2)S[C@H]1C(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H19F3N6O2S/c1-2-25-14(27)10(7-22-12-5-3-4-11(21)24-12)28-15(25)9(6-20)13(26)23-8-16(17,18)19/h3-5,9-10,15H,2,7-8H2,1H3,(H,23,26)(H3,21,22,24)/t9?,10-,15+/m1/s1
InChIKeyPNCUCAKXYHKAJJ-FTBWOMCISA-N
MW416.43 g/mol
LogP1.18
Rot. Bonds7

About 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide

2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 143242337) has the molecular formula C16H19F3N6O2S and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID143242337
Molecular FormulaC16H19F3N6O2S
Molecular Weight416.43 g/mol
Exact Mass416.12
IUPAC Name2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCN1C(=O)[C@@H](CNc2cccc(N)n2)S[C@H]1C(C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C16H19F3N6O2S/c1-2-25-14(27)10(7-22-12-5-3-4-11(21)24-12)28-15(25)9(6-20)13(26)23-8-16(17,18)19/h3-5,9-10,15H,2,7-8H2,1H3,(H,23,26)(H3,21,22,24)/t9?,10-,15+/m1/s1
InChIKeyPNCUCAKXYHKAJJ-FTBWOMCISA-N
XLogP1.18
TPSA124.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 51.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide with MolForge

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Related Compounds

2-cyano-2-[(5Z)-3-ethyl-5-[[[2-[methyl-(1-methylpiperidin-4-yl)amino]-4-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 177693207
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795838
(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(3,5-dimethylpiperidin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795849
(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(dimethylamino)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795857
(2Z)-2-cyano-N-(2,2-difluoroethyl)-2-[(5E)-3-ethyl-5-[[[6-(2-methoxyethylamino)-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetamide
CID 58795865
(2Z)-2-cyano-2-[(5E)-5-[[[6-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795889
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(3-methylbutyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795895
(2Z)-2-cyano-N-ethyl-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-[2-(trifluoromethyl)pyrrolidin-1-yl]acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]acetamide
CID 58795898
(2Z)-2-cyano-2-[(5E)-5-[[[6-(1,1-difluoro-2-pyrrolidin-1-ylethyl)-2-pyridinyl]amino]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-N-ethylacetamide
CID 58795915
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propyl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795967
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[[6-[[2-[methyl(propan-2-yl)amino]acetyl]amino]-2-pyridinyl]amino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58795997
(2Z)-2-cyano-2-[(5E)-3-ethyl-4-oxo-5-[[[6-[[2-(1,3-thiazolidin-3-yl)acetyl]amino]-2-pyridinyl]amino]methylidene]-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
CID 58796018

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide (CID 143242337) is 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide is CCN1C(=O)[C@@H](CNc2cccc(N)n2)S[C@H]1C(C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is PNCUCAKXYHKAJJ-FTBWOMCISA-N. The full InChI is InChI=1S/C16H19F3N6O2S/c1-2-25-14(27)10(7-22-12-5-3-4-11(21)24-12)28-15(25)9(6-20)13(26)23-8-16(17,18)19/h3-5,9-10,15H,2,7-8H2,1H3,(H,23,26)(H3,21,22,24)/t9?,10-,15+/m1/s1.
What are the key properties of 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide?
2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 416.43 g/mol, XLogP of 1.18, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,5R)-5-[[(6-amino-2-pyridinyl)amino]methyl]-3-ethyl-4-oxo-1,3-thiazolidin-2-yl]-2-cyano-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 143242337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).