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

C17H18N4O3 — CID 56953625

IUPAC(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccoc2)[nH]c1=O
InChIInChI=1S/C17H18N4O3/c1-17(2,3)14-11(18-9-19-14)7-13-16(23)20-12(15(22)21-13)6-10-4-5-24-8-10/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22)/b12-6-,13-7-
InChIKeyUWPSNVSAKUBXSY-QXFGSWAMSA-N
MW326.36 g/mol
LogP0.33
Rot. Bonds2

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

(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione (PubChem CID 56953625) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione
PubChem CID56953625
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccoc2)[nH]c1=O
InChIInChI=1S/C17H18N4O3/c1-17(2,3)14-11(18-9-19-14)7-13-16(23)20-12(15(22)21-13)6-10-4-5-24-8-10/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22)/b12-6-,13-7-
InChIKeyUWPSNVSAKUBXSY-QXFGSWAMSA-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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Frequently Asked Questions

What is the IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione (CID 56953625) is (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione is CC(C)(C)c1[nH]cnc1/C=c1\[nH]c(=O)/c(=C/c2ccoc2)[nH]c1=O.
What is the InChIKey of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione?
The InChIKey is UWPSNVSAKUBXSY-QXFGSWAMSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(2,3)14-11(18-9-19-14)7-13-16(23)20-12(15(22)21-13)6-10-4-5-24-8-10/h4-9H,1-3H3,(H,18,19)(H,20,23)(H,21,22)/b12-6-,13-7-.
What are the key properties of (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione?
(3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-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 (3Z,6Z)-3-[(5-tert-butyl-1H-imidazol-4-yl)methylidene]-6-(furan-3-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 56953625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).