(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one

C27H22N4O4S — CID 22629324

IUPAC(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=N/C1=C/N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C27H22N4O4S/c32-27-23(29-26(35-27)22-11-3-7-19-6-1-2-10-21(19)22)18-30-14-16-31(17-15-30)36(33,34)24-12-4-8-20-9-5-13-28-25(20)24/h1-13,18H,14-17H2/b23-18+
InChIKeyJYNIIFSNXOUHJV-PTGBLXJZSA-N
MW498.56 g/mol
LogP3.54
Rot. Bonds4

About (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one

(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 22629324) has the molecular formula C27H22N4O4S and a molecular weight of 498.56 g/mol. Its IUPAC name is (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
PubChem CID22629324
Molecular FormulaC27H22N4O4S
Molecular Weight498.56 g/mol
Exact Mass498.14
IUPAC Name(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=N/C1=C/N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1
InChIInChI=1S/C27H22N4O4S/c32-27-23(29-26(35-27)22-11-3-7-19-6-1-2-10-21(19)22)18-30-14-16-31(17-15-30)36(33,34)24-12-4-8-20-9-5-13-28-25(20)24/h1-13,18H,14-17H2/b23-18+
InChIKeyJYNIIFSNXOUHJV-PTGBLXJZSA-N
XLogP3.54
TPSA92.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 53.54
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)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one (CID 22629324) is (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc3ccccc23)=N/C1=C/N1CCN(S(=O)(=O)c2cccc3cccnc23)CC1.
What is the InChIKey of (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is JYNIIFSNXOUHJV-PTGBLXJZSA-N. The full InChI is InChI=1S/C27H22N4O4S/c32-27-23(29-26(35-27)22-11-3-7-19-6-1-2-10-21(19)22)18-30-14-16-31(17-15-30)36(33,34)24-12-4-8-20-9-5-13-28-25(20)24/h1-13,18H,14-17H2/b23-18+.
What are the key properties of (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one?
(4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 498.56 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-naphthalen-1-yl-4-[(4-quinolin-8-ylsulfonylpiperazin-1-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 22629324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).