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

C14H17ClN4O3 — CID 171364258

IUPAC(3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C\c2nc(Cl)[nH]c2C(C)(C)C)C1=O
InChIInChI=1S/C14H17ClN4O3/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-
InChIKeyKGKVAPRJMWCVFA-UITAMQMPSA-N
MW324.77 g/mol
LogP1.21
Rot. Bonds1

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

(3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (PubChem CID 171364258) has the molecular formula C14H17ClN4O3 and a molecular weight of 324.77 g/mol. Its IUPAC name is (3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
PubChem CID171364258
Molecular FormulaC14H17ClN4O3
Molecular Weight324.77 g/mol
Exact Mass324.10
IUPAC Name(3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione
SMILESCC(=O)N1CC(=O)N/C(=C\c2nc(Cl)[nH]c2C(C)(C)C)C1=O
InChIInChI=1S/C14H17ClN4O3/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-
InChIKeyKGKVAPRJMWCVFA-UITAMQMPSA-N
XLogP1.21
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of (3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione (CID 171364258) is (3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for (3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for (3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is CC(=O)N1CC(=O)N/C(=C\c2nc(Cl)[nH]c2C(C)(C)C)C1=O.
What is the InChIKey of (3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
The InChIKey is KGKVAPRJMWCVFA-UITAMQMPSA-N. The full InChI is InChI=1S/C14H17ClN4O3/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-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione?
(3Z)-1-acetyl-3-[(5-tert-butyl-2-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione has a molecular weight of 324.77 g/mol, XLogP of 1.21, 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-chloro-1H-imidazol-4-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 171364258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).