3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione

C17H17ClN4O3 — CID 73231560

IUPAC3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccc(Cl)o2)[nH]c1=O
InChIInChI=1S/C17H17ClN4O3/c1-17(2,3)14-10(19-8-20-14)7-12-16(24)21-11(15(23)22-12)6-9-4-5-13(18)25-9/h4-8H,1-3H3,(H,19,20)(H,21,24)(H,22,23)
InChIKeyXUZPAIGKFQVJIC-UHFFFAOYSA-N
MW360.80 g/mol
LogP0.99
Rot. Bonds2

About 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione

3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione (PubChem CID 73231560) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione
PubChem CID73231560
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccc(Cl)o2)[nH]c1=O
InChIInChI=1S/C17H17ClN4O3/c1-17(2,3)14-10(19-8-20-14)7-12-16(24)21-11(15(23)22-12)6-9-4-5-13(18)25-9/h4-8H,1-3H3,(H,19,20)(H,21,24)(H,22,23)
InChIKeyXUZPAIGKFQVJIC-UHFFFAOYSA-N
XLogP0.99
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione?
The IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione (CID 73231560) is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione.
What is the SMILES notation for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione?
The canonical SMILES for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccc(Cl)o2)[nH]c1=O.
What is the InChIKey of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione?
The InChIKey is XUZPAIGKFQVJIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c1-17(2,3)14-10(19-8-20-14)7-12-16(24)21-11(15(23)22-12)6-9-4-5-13(18)25-9/h4-8H,1-3H3,(H,19,20)(H,21,24)(H,22,23).
What are the key properties of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione?
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione has a molecular weight of 360.80 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-[(5-chlorofuran-2-yl)methylidene]piperazine-2,5-dione is sourced from PubChem (CID 73231560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).