(3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

C14H17IN4O3 — CID 170565570

IUPAC(3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C\c2nc(I)[nH]c2C(C)(C)C)C1=O
InChIInChI=1S/C14H17IN4O3/c1-7(20)19-6-10(21)16-9(12(19)22)5-8-11(14(2,3)4)18-13(15)17-8/h5H,6H2,1-4H3,(H,16,21)(H,17,18)/b9-5-
InChIKeyZNLMPDFDYSQMAV-UITAMQMPSA-N
MW416.22 g/mol
LogP1.16
Rot. Bonds1

About (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione

(3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 170565570) has the molecular formula C14H17IN4O3 and a molecular weight of 416.22 g/mol. Its IUPAC name is (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID170565570
Molecular FormulaC14H17IN4O3
Molecular Weight416.22 g/mol
Exact Mass416.03
IUPAC Name(3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C\c2nc(I)[nH]c2C(C)(C)C)C1=O
InChIInChI=1S/C14H17IN4O3/c1-7(20)19-6-10(21)16-9(12(19)22)5-8-11(14(2,3)4)18-13(15)17-8/h5H,6H2,1-4H3,(H,16,21)(H,17,18)/b9-5-
InChIKeyZNLMPDFDYSQMAV-UITAMQMPSA-N
XLogP1.16
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.22
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 170565570) is (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)N/C(=C\c2nc(I)[nH]c2C(C)(C)C)C1=O.
What is the InChIKey of (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is ZNLMPDFDYSQMAV-UITAMQMPSA-N. The full InChI is InChI=1S/C14H17IN4O3/c1-7(20)19-6-10(21)16-9(12(19)22)5-8-11(14(2,3)4)18-13(15)17-8/h5H,6H2,1-4H3,(H,16,21)(H,17,18)/b9-5-.
What are the key properties of (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
(3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 416.22 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-acetyl-3-[(5-tert-butyl-2-iodo-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 170565570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).