(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione

C14H17N3O3S — CID 140873576

IUPAC(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione
SMILES[2H]/C(=C1/NC(=O)CN(C(C)=O)C1=O)c1ncsc1C(C)(C)C
InChIInChI=1S/C14H17N3O3S/c1-8(18)17-6-11(19)16-10(13(17)20)5-9-12(14(2,3)4)21-7-15-9/h5,7H,6H2,1-4H3,(H,16,19)/b10-5-/i5D
InChIKeyWADYXHCCLCADTR-QDRVQTHMSA-N
MW308.38 g/mol
LogP1.29
Rot. Bonds1

About (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione

(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione (PubChem CID 140873576) has the molecular formula C14H17N3O3S and a molecular weight of 308.38 g/mol. Its IUPAC name is (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione
PubChem CID140873576
Molecular FormulaC14H17N3O3S
Molecular Weight308.38 g/mol
Exact Mass308.11
IUPAC Name(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione
SMILES[2H]/C(=C1/NC(=O)CN(C(C)=O)C1=O)c1ncsc1C(C)(C)C
InChIInChI=1S/C14H17N3O3S/c1-8(18)17-6-11(19)16-10(13(17)20)5-9-12(14(2,3)4)21-7-15-9/h5,7H,6H2,1-4H3,(H,16,19)/b10-5-/i5D
InChIKeyWADYXHCCLCADTR-QDRVQTHMSA-N
XLogP1.29
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3E)-1-acetyl-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
CID 22055224
(3Z)-1-acetyl-3-[[4-[(Z)-(4-acetyl-3,6-dioxopiperazin-2-ylidene)methyl]phenyl]methylidene]piperazine-2,5-dione
CID 14194855
(3E)-1-acetyl-3-(3-methylbutylidene)piperazine-2,5-dione
CID 177495079
1-acetyl-3-[2-(4-fluorophenyl)-2-oxoethylidene]piperazine-2,5-dione
CID 175526373
1-acetyl-3-[(5-phenyl-1,3-oxazol-4-yl)methylidene]piperazine-2,5-dione
CID 175526384
1-acetyl-3-[(4-phenyl-1H-imidazol-5-yl)methylidene]piperazine-2,5-dione
CID 175526366
(3E)-1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 67627241
1-acetyl-3-[(2,6-dichlorophenyl)methylidene]piperazine-2,5-dione
CID 54072145
(3Z)-1-acetyl-3-[[4-[3-(dimethylamino)propoxy]phenyl]methylidene]piperazine-2,5-dione
CID 21308867
1-acetyl-3-[[5-cyclopropyl-1-(3-pyrrol-1-ylpropyl)imidazol-4-yl]methylidene]piperazine-2,5-dione
CID 175511892
(3E)-1-acetyl-3-[(3-nitrophenyl)methylidene]piperazine-2,5-dione
CID 5392142
1-acetyl-3-[(2-benzyl-1-chloro-5-propan-2-ylimidazol-4-yl)methylidene]piperazine-2,5-dione
CID 175511858

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione (CID 140873576) is (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione is [2H]/C(=C1/NC(=O)CN(C(C)=O)C1=O)c1ncsc1C(C)(C)C.
What is the InChIKey of (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione?
The InChIKey is WADYXHCCLCADTR-QDRVQTHMSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-8(18)17-6-11(19)16-10(13(17)20)5-9-12(14(2,3)4)21-7-15-9/h5,7H,6H2,1-4H3,(H,16,19)/b10-5-/i5D.
What are the key properties of (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione?
(3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione has a molecular weight of 308.38 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-acetyl-3-[(5-tert-butyl-1,3-thiazol-4-yl)-deuteriomethylidene]piperazine-2,5-dione is sourced from PubChem (CID 140873576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).