2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one

C19H20N4OS — CID 1402609

IUPAC2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
SMILESCC1CCN(C2=NC(=O)C(=Cc3cn[nH]c3-c3ccccc3)S2)CC1
InChIInChI=1S/C19H20N4OS/c1-13-7-9-23(10-8-13)19-21-18(24)16(25-19)11-15-12-20-22-17(15)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,20,22)
InChIKeyQSCNMGHRKNZEBR-UHFFFAOYSA-N
MW352.46 g/mol
LogP3.78
Rot. Bonds2

About 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one

2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one (PubChem CID 1402609) has the molecular formula C19H20N4OS and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
PubChem CID1402609
Molecular FormulaC19H20N4OS
Molecular Weight352.46 g/mol
Exact Mass352.14
IUPAC Name2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one
SMILESCC1CCN(C2=NC(=O)C(=Cc3cn[nH]c3-c3ccccc3)S2)CC1
InChIInChI=1S/C19H20N4OS/c1-13-7-9-23(10-8-13)19-21-18(24)16(25-19)11-15-12-20-22-17(15)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,20,22)
InChIKeyQSCNMGHRKNZEBR-UHFFFAOYSA-N
XLogP3.78
TPSA61.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The IUPAC name of 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one (CID 1402609) is 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one is CC1CCN(C2=NC(=O)C(=Cc3cn[nH]c3-c3ccccc3)S2)CC1.
What is the InChIKey of 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
The InChIKey is QSCNMGHRKNZEBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4OS/c1-13-7-9-23(10-8-13)19-21-18(24)16(25-19)11-15-12-20-22-17(15)14-5-3-2-4-6-14/h2-6,11-13H,7-10H2,1H3,(H,20,22).
What are the key properties of 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one?
2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one has a molecular weight of 352.46 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperidin-1-yl)-5-[(5-phenyl-1H-pyrazol-4-yl)methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 1402609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).