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

C24H21N3O3S — CID 54128564

IUPAC2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=NC1=CN1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C24H21N3O3S/c28-22(15-18-7-4-14-31-18)27-12-10-26(11-13-27)16-21-24(29)30-23(25-21)20-9-3-6-17-5-1-2-8-19(17)20/h1-9,14,16H,10-13,15H2
InChIKeyNSRJDFQDBIUALU-UHFFFAOYSA-N
MW431.52 g/mol
LogP3.43
Rot. Bonds4

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

2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one (PubChem CID 54128564) has the molecular formula C24H21N3O3S and a molecular weight of 431.52 g/mol. Its IUPAC name is 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
PubChem CID54128564
Molecular FormulaC24H21N3O3S
Molecular Weight431.52 g/mol
Exact Mass431.13
IUPAC Name2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one
SMILESO=C1OC(c2cccc3ccccc23)=NC1=CN1CCN(C(=O)Cc2cccs2)CC1
InChIInChI=1S/C24H21N3O3S/c28-22(15-18-7-4-14-31-18)27-12-10-26(11-13-27)16-21-24(29)30-23(25-21)20-9-3-6-17-5-1-2-8-19(17)20/h1-9,14,16H,10-13,15H2
InChIKeyNSRJDFQDBIUALU-UHFFFAOYSA-N
XLogP3.43
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.52
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one (CID 54128564) is 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one is O=C1OC(c2cccc3ccccc23)=NC1=CN1CCN(C(=O)Cc2cccs2)CC1.
What is the InChIKey of 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one?
The InChIKey is NSRJDFQDBIUALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O3S/c28-22(15-18-7-4-14-31-18)27-12-10-26(11-13-27)16-21-24(29)30-23(25-21)20-9-3-6-17-5-1-2-8-19(17)20/h1-9,14,16H,10-13,15H2.
What are the key properties of 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one?
2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one has a molecular weight of 431.52 g/mol, XLogP of 3.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-4-[[4-(2-thiophen-2-ylacetyl)piperazin-1-yl]methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 54128564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).