2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate

C15H19N5O2S — CID 39159784

IUPAC2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(CC[NH+]2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C15H19N5O2S/c21-14(22)10-12-11-23-13(18-12)2-5-19-6-8-20(9-7-19)15-16-3-1-4-17-15/h1,3-4,11H,2,5-10H2,(H,21,22)
InChIKeyIPAJTQDCMAQEJK-UHFFFAOYSA-N
MW333.42 g/mol
LogP-1.83
Rot. Bonds6

About 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate

2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate (PubChem CID 39159784) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate
PubChem CID39159784
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate
SMILESO=C([O-])Cc1csc(CC[NH+]2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C15H19N5O2S/c21-14(22)10-12-11-23-13(18-12)2-5-19-6-8-20(9-7-19)15-16-3-1-4-17-15/h1,3-4,11H,2,5-10H2,(H,21,22)
InChIKeyIPAJTQDCMAQEJK-UHFFFAOYSA-N
XLogP-1.83
TPSA86.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 39159461
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 50753784
3-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethoxy]benzoate
CID 42302352
2-[2-[2-(2-ethoxyphenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745513
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]-1-pyrrolidin-1-ylethanone
CID 110389490
2-[2-[2-(4-chlorophenoxy)ethyl]-1,3-thiazol-4-yl]acetate
CID 7745518
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159913
2-(2-ethylsulfanyl-1,3-thiazol-4-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 46986100
1-(4-acetylpiperazin-1-yl)-2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]ethanone
CID 110389506
2-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenol
CID 7445351
2-[4-[(3-methylthiophen-2-yl)methyl]piperazin-4-ium-1-yl]pyrimidine
CID 6936919
N-[4-[(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)methyl]phenyl]acetamide
CID 7446364

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate?
The IUPAC name of 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate (CID 39159784) is 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate is O=C([O-])Cc1csc(CC[NH+]2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate?
The InChIKey is IPAJTQDCMAQEJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c21-14(22)10-12-11-23-13(18-12)2-5-19-6-8-20(9-7-19)15-16-3-1-4-17-15/h1,3-4,11H,2,5-10H2,(H,21,22).
What are the key properties of 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate?
2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate has a molecular weight of 333.42 g/mol, XLogP of -1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 39159784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).