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

C17H18N4O3 — CID 73231886

IUPAC3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccco2)[nH]c1=O
InChIInChI=1S/C17H18N4O3/c1-17(2,3)14-11(18-9-19-14)8-13-16(23)20-12(15(22)21-13)7-10-5-4-6-24-10/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22)
InChIKeyPPSPADHFUNQYCP-UHFFFAOYSA-N
MW326.36 g/mol
LogP0.33
Rot. Bonds2

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

3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione (PubChem CID 73231886) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione
PubChem CID73231886
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccco2)[nH]c1=O
InChIInChI=1S/C17H18N4O3/c1-17(2,3)14-11(18-9-19-14)8-13-16(23)20-12(15(22)21-13)7-10-5-4-6-24-10/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22)
InChIKeyPPSPADHFUNQYCP-UHFFFAOYSA-N
XLogP0.33
TPSA107.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

CID 16067604
CID 16067604
CID 16068870
CID 16068870
CID 16068978
CID 16068978
CID 56953624
CID 56953624
CID 56953625
CID 56953625
CID 145968347
CID 145968347
CID 145970590
CID 145970590
CID 134138602
CID 134138602
CID 134150197
CID 134150197
CID 134152054
CID 134152054
CID 134154512
CID 134154512
CID 46994488
CID 46994488

Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione (CID 73231886) is 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1C=c1[nH]c(=O)c(=Cc2ccco2)[nH]c1=O.
What is the InChIKey of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione?
The InChIKey is PPSPADHFUNQYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(2,3)14-11(18-9-19-14)8-13-16(23)20-12(15(22)21-13)7-10-5-4-6-24-10/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22).
What are the key properties of 3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione?
3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-2-ylmethylidene)piperazine-2,5-dione has a molecular weight of 326.36 g/mol, XLogP of 0.33, 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-(furan-2-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 73231886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).