(4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one

C14H14F2N2O2S — CID 172568022

IUPAC(4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)F)/C1=C\c1ccc(N2CCCCC2)s1
InChIInChI=1S/C14H14F2N2O2S/c15-13(16)12-10(14(19)20-17-12)8-9-4-5-11(21-9)18-6-2-1-3-7-18/h4-5,8,13H,1-3,6-7H2/b10-8+
InChIKeyOCZVGAJYPNLSCI-CSKARUKUSA-N
MW312.34 g/mol
LogP3.30
Rot. Bonds3

About (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one

(4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one (PubChem CID 172568022) has the molecular formula C14H14F2N2O2S and a molecular weight of 312.34 g/mol. Its IUPAC name is (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one
PubChem CID172568022
Molecular FormulaC14H14F2N2O2S
Molecular Weight312.34 g/mol
Exact Mass312.07
IUPAC Name(4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)F)/C1=C\c1ccc(N2CCCCC2)s1
InChIInChI=1S/C14H14F2N2O2S/c15-13(16)12-10(14(19)20-17-12)8-9-4-5-11(21-9)18-6-2-1-3-7-18/h4-5,8,13H,1-3,6-7H2/b10-8+
InChIKeyOCZVGAJYPNLSCI-CSKARUKUSA-N
XLogP3.30
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one?
The IUPAC name of (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one (CID 172568022) is (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one.
What is the SMILES notation for (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one?
The canonical SMILES for (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one is O=C1ON=C(C(F)F)/C1=C\c1ccc(N2CCCCC2)s1.
What is the InChIKey of (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one?
The InChIKey is OCZVGAJYPNLSCI-CSKARUKUSA-N. The full InChI is InChI=1S/C14H14F2N2O2S/c15-13(16)12-10(14(19)20-17-12)8-9-4-5-11(21-9)18-6-2-1-3-7-18/h4-5,8,13H,1-3,6-7H2/b10-8+.
What are the key properties of (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one?
(4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one has a molecular weight of 312.34 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-3-(difluoromethyl)-4-[(5-piperidin-1-ylthiophen-2-yl)methylidene]-1,2-oxazol-5-one is sourced from PubChem (CID 172568022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).