(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C17H21N3OS — CID 715217

IUPAC(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIInChI=1S/C17H21N3OS/c1-19(2)14-8-6-13(7-9-14)12-15-16(21)18-17(22-15)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11H2,1-2H3/b15-12-
InChIKeyLWVUAWHWEMYMOW-QINSGFPZSA-N
MW315.44 g/mol
LogP3.21
Rot. Bonds2

About (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 715217) has the molecular formula C17H21N3OS and a molecular weight of 315.44 g/mol. Its IUPAC name is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
PubChem CID715217
Molecular FormulaC17H21N3OS
Molecular Weight315.44 g/mol
Exact Mass315.14
IUPAC Name(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
SMILESCN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1
InChIInChI=1S/C17H21N3OS/c1-19(2)14-8-6-13(7-9-14)12-15-16(21)18-17(22-15)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11H2,1-2H3/b15-12-
InChIKeyLWVUAWHWEMYMOW-QINSGFPZSA-N
XLogP3.21
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The IUPAC name of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 715217) is (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is CN(C)c1ccc(/C=C2\SC(N3CCCCC3)=NC2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
The InChIKey is LWVUAWHWEMYMOW-QINSGFPZSA-N. The full InChI is InChI=1S/C17H21N3OS/c1-19(2)14-8-6-13(7-9-14)12-15-16(21)18-17(22-15)20-10-4-3-5-11-20/h6-9,12H,3-5,10-11H2,1-2H3/b15-12-.
What are the key properties of (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?
(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 315.44 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 715217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).