2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

C13H15N5O2S — CID 39159913

IUPAC2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C13H15N5O2S/c19-12(20)10-9-21-11(16-10)8-17-4-6-18(7-5-17)13-14-2-1-3-15-13/h1-3,9H,4-8H2,(H,19,20)
InChIKeyGMZJAICBHMSOCG-UHFFFAOYSA-N
MW305.36 g/mol
LogP0.95
Rot. Bonds4

About 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid

2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 39159913) has the molecular formula C13H15N5O2S and a molecular weight of 305.36 g/mol. Its IUPAC name is 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID39159913
Molecular FormulaC13H15N5O2S
Molecular Weight305.36 g/mol
Exact Mass305.09
IUPAC Name2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(O)c1csc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C13H15N5O2S/c19-12(20)10-9-21-11(16-10)8-17-4-6-18(7-5-17)13-14-2-1-3-15-13/h1-3,9H,4-8H2,(H,19,20)
InChIKeyGMZJAICBHMSOCG-UHFFFAOYSA-N
XLogP0.95
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.36
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-(4-pyrimidin-2-ylpiperazin-1-yl)-1,3-thiazole-4-carboxylic acid
CID 80567945
[2-(methoxymethyl)-1,3-thiazol-4-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 48571475
2-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1,3-thiazole-4-carboxylic acid
CID 39159965
2-[(3-ethylazetidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 79688727
N-butan-2-yl-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46056232
N-(4-methylphenyl)-2-[(4-phenylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxamide
CID 46056237
2-[(4-ethoxycarbonylpiperidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 84756543
azocan-1-yl-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-oxazol-4-yl]methanone
CID 42509334
2-[(2-oxopyrrolidin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 66378766
2-(4-pyrimidin-2-ylpiperazin-1-yl)acetyl chloride
CID 39255813
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374

Frequently Asked Questions

What is the IUPAC name of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid (CID 39159913) is 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is O=C(O)c1csc(CN2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GMZJAICBHMSOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O2S/c19-12(20)10-9-21-11(16-10)8-17-4-6-18(7-5-17)13-14-2-1-3-15-13/h1-3,9H,4-8H2,(H,19,20).
What are the key properties of 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 305.36 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 39159913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).