2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one

C14H16N4OS — CID 1498183

IUPAC2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)C(=Cc3ccccn3)S2)CC1
InChIInChI=1S/C14H16N4OS/c1-17-6-8-18(9-7-17)14-16-13(19)12(20-14)10-11-4-2-3-5-15-11/h2-5,10H,6-9H2,1H3
InChIKeyBTHVNZXMBKEJRB-UHFFFAOYSA-N
MW288.38 g/mol
LogP1.30
Rot. Bonds1

About 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one

2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one (PubChem CID 1498183) has the molecular formula C14H16N4OS and a molecular weight of 288.38 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one
PubChem CID1498183
Molecular FormulaC14H16N4OS
Molecular Weight288.38 g/mol
Exact Mass288.10
IUPAC Name2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one
SMILESCN1CCN(C2=NC(=O)C(=Cc3ccccn3)S2)CC1
InChIInChI=1S/C14H16N4OS/c1-17-6-8-18(9-7-17)14-16-13(19)12(20-14)10-11-4-2-3-5-15-11/h2-5,10H,6-9H2,1H3
InChIKeyBTHVNZXMBKEJRB-UHFFFAOYSA-N
XLogP1.30
TPSA48.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.38
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 936974
(5E)-5-[(3-fluorophenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 5405944
(5Z)-2-(4-methylpiperazin-1-yl)-5-[(4-phenylmethoxyphenyl)methylidene]-1,3-thiazol-4-one
CID 2000831
(5Z)-5-[(4-methoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 2222668
(5Z)-5-[(4-ethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 707896
(5E)-5-[(4-methylphenyl)methylidene]-2-(4-phenylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11976631
5-[(5-bromo-2-hydroxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 71961761
(5E)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 11582614
5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 67315400
5-benzylidene-2-thiomorpholin-4-yl-1,3-thiazol-4-one
CID 69013145
(5Z)-5-[(2-ethoxyphenyl)methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
CID 706516
5-[(4-chlorophenyl)methylidene]-2-[4-(2-methylphenyl)piperazin-1-yl]-1,3-thiazol-4-one
CID 1279353

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one (CID 1498183) is 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one is CN1CCN(C2=NC(=O)C(=Cc3ccccn3)S2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one?
The InChIKey is BTHVNZXMBKEJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4OS/c1-17-6-8-18(9-7-17)14-16-13(19)12(20-14)10-11-4-2-3-5-15-11/h2-5,10H,6-9H2,1H3.
What are the key properties of 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one?
2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one has a molecular weight of 288.38 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-5-(pyridin-2-ylmethylidene)-1,3-thiazol-4-one is sourced from PubChem (CID 1498183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).