2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide

C25H29F3N4O4S — CID 87817029

IUPAC2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide
SMILESO=C(CN1C(=O)SC(=C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)C1=O)NCCC1CCNCC1
InChIInChI=1S/C25H29F3N4O4S/c26-25(27,28)19-4-2-1-3-18(19)22(34)31-13-8-17(9-14-31)21-23(35)32(24(36)37-21)15-20(33)30-12-7-16-5-10-29-11-6-16/h1-4,16,29H,5-15H2,(H,30,33)
InChIKeyXUJSZQDFTUWBIO-UHFFFAOYSA-N
MW538.59 g/mol
LogP3.40
Rot. Bonds6

About 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide

2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide (PubChem CID 87817029) has the molecular formula C25H29F3N4O4S and a molecular weight of 538.59 g/mol. Its IUPAC name is 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide.

Molecular Properties

Compound Name2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide
PubChem CID87817029
Molecular FormulaC25H29F3N4O4S
Molecular Weight538.59 g/mol
Exact Mass538.19
IUPAC Name2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide
SMILESO=C(CN1C(=O)SC(=C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)C1=O)NCCC1CCNCC1
InChIInChI=1S/C25H29F3N4O4S/c26-25(27,28)19-4-2-1-3-18(19)22(34)31-13-8-17(9-14-31)21-23(35)32(24(36)37-21)15-20(33)30-12-7-16-5-10-29-11-6-16/h1-4,16,29H,5-15H2,(H,30,33)
InChIKeyXUJSZQDFTUWBIO-UHFFFAOYSA-N
XLogP3.40
TPSA98.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.59
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide?
The IUPAC name of 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide (CID 87817029) is 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide.
What is the SMILES notation for 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide?
The canonical SMILES for 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide is O=C(CN1C(=O)SC(=C2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)C1=O)NCCC1CCNCC1.
What is the InChIKey of 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide?
The InChIKey is XUJSZQDFTUWBIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F3N4O4S/c26-25(27,28)19-4-2-1-3-18(19)22(34)31-13-8-17(9-14-31)21-23(35)32(24(36)37-21)15-20(33)30-12-7-16-5-10-29-11-6-16/h1-4,16,29H,5-15H2,(H,30,33).
What are the key properties of 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide?
2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide has a molecular weight of 538.59 g/mol, XLogP of 3.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-dioxo-5-[1-[2-(trifluoromethyl)benzoyl]piperidin-4-ylidene]-1,3-thiazolidin-3-yl]-N-(2-piperidin-4-ylethyl)acetamide is sourced from PubChem (CID 87817029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).