4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one

C14H13F3N2O3S — CID 172567853

IUPAC4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCC(O)CC2)s1
InChIInChI=1S/C14H13F3N2O3S/c15-14(16,17)12-10(13(21)22-18-12)7-9-1-2-11(23-9)19-5-3-8(20)4-6-19/h1-2,7-8,20H,3-6H2
InChIKeyBMWZJAPIOAUXMQ-UHFFFAOYSA-N
MW346.33 g/mol
LogP2.57
Rot. Bonds2

About 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one

4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (PubChem CID 172567853) has the molecular formula C14H13F3N2O3S and a molecular weight of 346.33 g/mol. Its IUPAC name is 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.

Molecular Properties

Compound Name4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
PubChem CID172567853
Molecular FormulaC14H13F3N2O3S
Molecular Weight346.33 g/mol
Exact Mass346.06
IUPAC Name4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one
SMILESO=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCC(O)CC2)s1
InChIInChI=1S/C14H13F3N2O3S/c15-14(16,17)12-10(13(21)22-18-12)7-9-1-2-11(23-9)19-5-3-8(20)4-6-19/h1-2,7-8,20H,3-6H2
InChIKeyBMWZJAPIOAUXMQ-UHFFFAOYSA-N
XLogP2.57
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.33
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The IUPAC name of 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one (CID 172567853) is 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one.
What is the SMILES notation for 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The canonical SMILES for 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is O=C1ON=C(C(F)(F)F)C1=Cc1ccc(N2CCC(O)CC2)s1.
What is the InChIKey of 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
The InChIKey is BMWZJAPIOAUXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O3S/c15-14(16,17)12-10(13(21)22-18-12)7-9-1-2-11(23-9)19-5-3-8(20)4-6-19/h1-2,7-8,20H,3-6H2.
What are the key properties of 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one?
4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one has a molecular weight of 346.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(4-hydroxypiperidin-1-yl)thiophen-2-yl]methylidene]-3-(trifluoromethyl)-1,2-oxazol-5-one is sourced from PubChem (CID 172567853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).