4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one

C12H14N3OS2+ — CID 8549456

IUPAC4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one
SMILESO=C1C[NH+](Cc2csc(-c3ccsc3)n2)CCN1
InChIInChI=1S/C12H13N3OS2/c16-11-6-15(3-2-13-11)5-10-8-18-12(14-10)9-1-4-17-7-9/h1,4,7-8H,2-3,5-6H2,(H,13,16)/p+1
InChIKeyDMQIVFYDIJMJRL-UHFFFAOYSA-O
MW280.40 g/mol
LogP0.39
Rot. Bonds3

About 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one

4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one (PubChem CID 8549456) has the molecular formula C12H14N3OS2+ and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one.

Molecular Properties

Compound Name4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one
PubChem CID8549456
Molecular FormulaC12H14N3OS2+
Molecular Weight280.40 g/mol
Exact Mass280.06
IUPAC Name4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one
SMILESO=C1C[NH+](Cc2csc(-c3ccsc3)n2)CCN1
InChIInChI=1S/C12H13N3OS2/c16-11-6-15(3-2-13-11)5-10-8-18-12(14-10)9-1-4-17-7-9/h1,4,7-8H,2-3,5-6H2,(H,13,16)/p+1
InChIKeyDMQIVFYDIJMJRL-UHFFFAOYSA-O
XLogP0.39
TPSA46.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one with MolForge

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

Launch Full Analysis

Related Compounds

N-[[1-(2-thiophen-3-yl-1,3-thiazole-4-carbonyl)piperidin-2-yl]methyl]methanesulfonamide
CID 43073356
3-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methylamino]azepan-2-one
CID 47614957
1-{[2-(Thiophen-3-yl)-1,3-thiazol-4-yl]methyl}piperazine
CID 16227456
1-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-3-(thiophen-3-ylmethyl)urea
CID 72020838
(3S)-1-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
CID 97189230
1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]-3-(trifluoromethyl)pyridin-2-one
CID 30835750
1-[(2-Thiophen-3-yl-1,3-thiazol-4-yl)methyl]-5-(trifluoromethyl)pyridin-2-one
CID 35464889
2-thiophen-3-yl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 47120048
1-[4-(2,2-Difluoroethyl)piperazin-1-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)ethanone
CID 49071081
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetamide
CID 49073738
N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 52252995
N-cyclopropyl-N-(2,2-difluoroethyl)-2-thiophen-3-yl-1,3-thiazole-4-carboxamide
CID 53596639

Frequently Asked Questions

What is the IUPAC name of 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one?
The IUPAC name of 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one (CID 8549456) is 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one.
What is the SMILES notation for 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one?
The canonical SMILES for 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one is O=C1C[NH+](Cc2csc(-c3ccsc3)n2)CCN1.
What is the InChIKey of 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one?
The InChIKey is DMQIVFYDIJMJRL-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H13N3OS2/c16-11-6-15(3-2-13-11)5-10-8-18-12(14-10)9-1-4-17-7-9/h1,4,7-8H,2-3,5-6H2,(H,13,16)/p+1.
What are the key properties of 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one?
4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one has a molecular weight of 280.40 g/mol, XLogP of 0.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl]piperazin-4-ium-2-one is sourced from PubChem (CID 8549456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).