3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione

C22H20N4O3 — CID 66595243

IUPAC3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1ocnc1C=c1[nH]c(=O)c(=Cc2ccnc3ccccc23)[nH]c1=O
InChIInChI=1S/C22H20N4O3/c1-22(2,3)19-16(24-12-29-19)11-18-21(28)25-17(20(27)26-18)10-13-8-9-23-15-7-5-4-6-14(13)15/h4-12H,1-3H3,(H,25,28)(H,26,27)
InChIKeyGNSUJNMSLAEKNN-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.55
Rot. Bonds2

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

3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione (PubChem CID 66595243) has the molecular formula C22H20N4O3 and a molecular weight of 388.43 g/mol. Its IUPAC name is 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione.

Molecular Properties

Compound Name3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione
PubChem CID66595243
Molecular FormulaC22H20N4O3
Molecular Weight388.43 g/mol
Exact Mass388.15
IUPAC Name3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione
SMILESCC(C)(C)c1ocnc1C=c1[nH]c(=O)c(=Cc2ccnc3ccccc23)[nH]c1=O
InChIInChI=1S/C22H20N4O3/c1-22(2,3)19-16(24-12-29-19)11-18-21(28)25-17(20(27)26-18)10-13-8-9-23-15-7-5-4-6-14(13)15/h4-12H,1-3H3,(H,25,28)(H,26,27)
InChIKeyGNSUJNMSLAEKNN-UHFFFAOYSA-N
XLogP1.55
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione?
The IUPAC name of 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione (CID 66595243) is 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione.
What is the SMILES notation for 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione?
The canonical SMILES for 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione is CC(C)(C)c1ocnc1C=c1[nH]c(=O)c(=Cc2ccnc3ccccc23)[nH]c1=O.
What is the InChIKey of 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione?
The InChIKey is GNSUJNMSLAEKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-22(2,3)19-16(24-12-29-19)11-18-21(28)25-17(20(27)26-18)10-13-8-9-23-15-7-5-4-6-14(13)15/h4-12H,1-3H3,(H,25,28)(H,26,27).
What are the key properties of 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione?
3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione has a molecular weight of 388.43 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-1,3-oxazol-4-yl)methylidene]-6-(quinolin-4-ylmethylidene)piperazine-2,5-dione is sourced from PubChem (CID 66595243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).