(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

C25H30F3N7O3S — CID 58795849

IUPAC(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
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CC(C)CC(C)C3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H30F3N7O3S/c1-4-35-23(38)18(39-24(35)17(9-29)22(37)31-14-25(26,27)28)10-30-19-6-5-7-20(32-19)33-21(36)13-34-11-15(2)8-16(3)12-34/h5-7,10,15-16H,4,8,11-14H2,1-3H3,(H,31,37)(H2,30,32,33,36)/b18-10+,24-17-
InChIKeyZHZHRKXQDYXTOH-LZOWOSRCSA-N
MW565.62 g/mol
LogP1.44
Rot. Bonds8

About (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

(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 (PubChem CID 58795849) has the molecular formula C25H30F3N7O3S and a molecular weight of 565.62 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58795849
Molecular FormulaC25H30F3N7O3S
Molecular Weight565.62 g/mol
Exact Mass565.21
IUPAC Name(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
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CC(C)CC(C)C3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H30F3N7O3S/c1-4-35-23(38)18(39-24(35)17(9-29)22(37)31-14-25(26,27)28)10-30-19-6-5-7-20(32-19)33-21(36)13-34-11-15(2)8-16(3)12-34/h5-7,10,15-16H,4,8,11-14H2,1-3H3,(H,31,37)(H2,30,32,33,36)/b18-10+,24-17-
InChIKeyZHZHRKXQDYXTOH-LZOWOSRCSA-N
XLogP1.44
TPSA132.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.62
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CC(C)CC(C)C3)n2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of (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?
The InChIKey is ZHZHRKXQDYXTOH-LZOWOSRCSA-N. The full InChI is InChI=1S/C25H30F3N7O3S/c1-4-35-23(38)18(39-24(35)17(9-29)22(37)31-14-25(26,27)28)10-30-19-6-5-7-20(32-19)33-21(36)13-34-11-15(2)8-16(3)12-34/h5-7,10,15-16H,4,8,11-14H2,1-3H3,(H,31,37)(H2,30,32,33,36)/b18-10+,24-17-.
What are the key properties of (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?
(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 has a molecular weight of 565.62 g/mol, XLogP of 1.44, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58795849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).