(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

C25H29F3N6O3S — CID 58795863

IUPAC(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCC(C)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H29F3N6O3S/c1-3-34-23(37)20(38-24(34)19(12-29)22(36)31-15-25(26,27)28)13-30-17-5-4-6-18(11-17)32-21(35)14-33-9-7-16(2)8-10-33/h4-6,11,13,16,30H,3,7-10,14-15H2,1-2H3,(H,31,36)(H,32,35)/b20-13+,24-19-
InChIKeyOKXBAQBNMIZDPS-HYHOPPDPSA-N
MW550.61 g/mol
LogP1.80
Rot. Bonds8

About (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide

(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 58795863) has the molecular formula C25H29F3N6O3S and a molecular weight of 550.61 g/mol. Its IUPAC name is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID58795863
Molecular FormulaC25H29F3N6O3S
Molecular Weight550.61 g/mol
Exact Mass550.20
IUPAC Name(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCC(C)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F
InChIInChI=1S/C25H29F3N6O3S/c1-3-34-23(37)20(38-24(34)19(12-29)22(36)31-15-25(26,27)28)13-30-17-5-4-6-18(11-17)32-21(35)14-33-9-7-16(2)8-10-33/h4-6,11,13,16,30H,3,7-10,14-15H2,1-2H3,(H,31,36)(H,32,35)/b20-13+,24-19-
InChIKeyOKXBAQBNMIZDPS-HYHOPPDPSA-N
XLogP1.80
TPSA119.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.61
LogP ≤ 51.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide (CID 58795863) is (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is CCn1c(=O)/c(=C\Nc2cccc(NC(=O)CN3CCC(C)CC3)c2)s/c1=C(/C#N)C(=O)NCC(F)(F)F.
What is the InChIKey of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is OKXBAQBNMIZDPS-HYHOPPDPSA-N. The full InChI is InChI=1S/C25H29F3N6O3S/c1-3-34-23(37)20(38-24(34)19(12-29)22(36)31-15-25(26,27)28)13-30-17-5-4-6-18(11-17)32-21(35)14-33-9-7-16(2)8-10-33/h4-6,11,13,16,30H,3,7-10,14-15H2,1-2H3,(H,31,36)(H,32,35)/b20-13+,24-19-.
What are the key properties of (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide?
(2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 550.61 g/mol, XLogP of 1.80, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-cyano-2-[(5E)-3-ethyl-5-[[3-[[2-(4-methylpiperidin-1-yl)acetyl]amino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 58795863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).