(4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

C21H20N4O3 — CID 22629529

IUPAC(4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=N/C1=C/N1CCN(C2=NCCO2)CC1
InChIInChI=1S/C21H20N4O3/c26-20-18(14-24-9-11-25(12-10-24)21-22-8-13-27-21)23-19(28-20)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,14H,8-13H2/b18-14+
InChIKeyWTLUNMACIAEWQU-NBVRZTHBSA-N
MW376.42 g/mol
LogP1.99
Rot. Bonds2

About (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one

(4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (PubChem CID 22629529) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
PubChem CID22629529
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name(4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=N/C1=C/N1CCN(C2=NCCO2)CC1
InChIInChI=1S/C21H20N4O3/c26-20-18(14-24-9-11-25(12-10-24)21-22-8-13-27-21)23-19(28-20)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,14H,8-13H2/b18-14+
InChIKeyWTLUNMACIAEWQU-NBVRZTHBSA-N
XLogP1.99
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one (CID 22629529) is (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is O=C1OC(c2cccc3ccccc23)=N/C1=C/N1CCN(C2=NCCO2)CC1.
What is the InChIKey of (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
The InChIKey is WTLUNMACIAEWQU-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H20N4O3/c26-20-18(14-24-9-11-25(12-10-24)21-22-8-13-27-21)23-19(28-20)17-7-3-5-15-4-1-2-6-16(15)17/h1-7,14H,8-13H2/b18-14+.
What are the key properties of (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one?
(4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one has a molecular weight of 376.42 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-(4,5-dihydro-1,3-oxazol-2-yl)piperazin-1-yl]methylidene]-2-naphthalen-1-yl-1,3-oxazol-5-one is sourced from PubChem (CID 22629529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).