(5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one

C16H20N2OS2 — CID 73254045

IUPAC(5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1/SC(N2CC(C)CC(C)C2)=NC1=O
InChIInChI=1S/C16H20N2OS2/c1-10-6-11(2)9-18(8-10)16-17-15(19)14(21-16)7-13-12(3)4-5-20-13/h4-5,7,10-11H,6,8-9H2,1-3H3/b14-7+
InChIKeyVTOJKUFCBFUONI-VGOFMYFVSA-N
MW320.48 g/mol
LogP4.00
Rot. Bonds1

About (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one

(5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 73254045) has the molecular formula C16H20N2OS2 and a molecular weight of 320.48 g/mol. Its IUPAC name is (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
PubChem CID73254045
Molecular FormulaC16H20N2OS2
Molecular Weight320.48 g/mol
Exact Mass320.10
IUPAC Name(5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one
SMILESCc1ccsc1/C=C1/SC(N2CC(C)CC(C)C2)=NC1=O
InChIInChI=1S/C16H20N2OS2/c1-10-6-11(2)9-18(8-10)16-17-15(19)14(21-16)7-13-12(3)4-5-20-13/h4-5,7,10-11H,6,8-9H2,1-3H3/b14-7+
InChIKeyVTOJKUFCBFUONI-VGOFMYFVSA-N
XLogP4.00
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.48
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one (CID 73254045) is (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one is Cc1ccsc1/C=C1/SC(N2CC(C)CC(C)C2)=NC1=O.
What is the InChIKey of (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is VTOJKUFCBFUONI-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H20N2OS2/c1-10-6-11(2)9-18(8-10)16-17-15(19)14(21-16)7-13-12(3)4-5-20-13/h4-5,7,10-11H,6,8-9H2,1-3H3/b14-7+.
What are the key properties of (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one?
(5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 320.48 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-2-(3,5-dimethylpiperidin-1-yl)-5-[(3-methylthiophen-2-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 73254045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).