2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid

C14H17N5O2S — CID 39159461

IUPAC2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C14H17N5O2S/c20-13(21)8-11-10-22-12(17-11)9-18-4-6-19(7-5-18)14-15-2-1-3-16-14/h1-3,10H,4-9H2,(H,20,21)
InChIKeyXESALWOJBCRVOH-UHFFFAOYSA-N
MW319.39 g/mol
LogP0.88
Rot. Bonds5

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

2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 39159461) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID39159461
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(CN2CCN(c3ncccn3)CC2)n1
InChIInChI=1S/C14H17N5O2S/c20-13(21)8-11-10-22-12(17-11)9-18-4-6-19(7-5-18)14-15-2-1-3-16-14/h1-3,10H,4-9H2,(H,20,21)
InChIKeyXESALWOJBCRVOH-UHFFFAOYSA-N
XLogP0.88
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159913
2-[2-(phenoxymethyl)-1,3-thiazol-4-yl]-1-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 50753784
2-[2-[(2,6-dimethylmorpholin-4-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 82032230
2-[2-[2-(4-pyrimidin-2-ylpiperazin-1-ium-1-yl)ethyl]-1,3-thiazol-4-yl]acetate
CID 39159784
2-[2-[(2-methylimidazol-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid
CID 84818107
3-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]propanoic acid
CID 82120518
1-piperidin-1-yl-2-[2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386560
2-[2-(2-pyridin-2-ylethyl)-1,3-thiazol-4-yl]acetic acid
CID 82131126
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2-[1-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]cyclopropyl]acetic acid
CID 65496738
1-(4-ethylpiperazin-1-yl)-2-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]ethanone
CID 110386954
2-(2-methylphenyl)-4-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole
CID 6467633

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid (CID 39159461) is 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(CN2CCN(c3ncccn3)CC2)n1.
What is the InChIKey of 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is XESALWOJBCRVOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2S/c20-13(21)8-11-10-22-12(17-11)9-18-4-6-19(7-5-18)14-15-2-1-3-16-14/h1-3,10H,4-9H2,(H,20,21).
What are the key properties of 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 319.39 g/mol, XLogP of 0.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 39159461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).