4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid

C15H19N5O2S — CID 39161129

IUPAC4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCN2CCN(c3ncccn3)CC2)sc1C(=O)O
InChIInChI=1S/C15H19N5O2S/c1-11-13(14(21)22)23-12(18-11)3-6-19-7-9-20(10-8-19)15-16-4-2-5-17-15/h2,4-5H,3,6-10H2,1H3,(H,21,22)
InChIKeyBXOHLVOTSYDAKH-UHFFFAOYSA-N
MW333.42 g/mol
LogP1.30
Rot. Bonds5

About 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid

4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 39161129) has the molecular formula C15H19N5O2S and a molecular weight of 333.42 g/mol. Its IUPAC name is 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID39161129
Molecular FormulaC15H19N5O2S
Molecular Weight333.42 g/mol
Exact Mass333.13
IUPAC Name4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(CCN2CCN(c3ncccn3)CC2)sc1C(=O)O
InChIInChI=1S/C15H19N5O2S/c1-11-13(14(21)22)23-12(18-11)3-6-19-7-9-20(10-8-19)15-16-4-2-5-17-15/h2,4-5H,3,6-10H2,1H3,(H,21,22)
InChIKeyBXOHLVOTSYDAKH-UHFFFAOYSA-N
XLogP1.30
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.42
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[4-methyl-2-(pyrrolidin-1-ylmethyl)-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 110387114
[4-methyl-2-[(4-methylphenoxy)methyl]-1,3-thiazol-5-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 27647717
4-methyl-2-[2-(2-methyl-6-oxo-1-pyridinyl)ethyl]-1,3-thiazole-5-carboxylic acid
CID 82177422
5-(4-pyrimidin-2-ylpiperazin-1-yl)pentanoic acid
CID 28972374
2,4-dimethyl-5-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole;bis(2,2,2-trifluoroacetic acid)
CID 154885612
2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 39160777
2-[4-methyl-2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazol-5-yl]acetic acid
CID 82124315
N-tert-butyl-4-methyl-2-(2-pyrrolidin-1-ylethyl)-1,3-thiazole-5-carboxamide
CID 110386499
4-methyl-2-(4-methylphenyl)-N-[1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-2-yl]-1,3-thiazole-5-carboxamide
CID 91616759
2-[(4-pyrimidin-2-ylpiperazin-1-yl)methyl]-1,3-thiazole-4-carboxylic acid
CID 39159913
2-methyl-4-[2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)ethyl]-1,3-thiazole
CID 91828569
4-methyl-2-(2-naphthalen-2-yloxyethyl)-1,3-thiazole-5-carboxylic acid
CID 94760593

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid (CID 39161129) is 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid is Cc1nc(CCN2CCN(c3ncccn3)CC2)sc1C(=O)O.
What is the InChIKey of 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is BXOHLVOTSYDAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5O2S/c1-11-13(14(21)22)23-12(18-11)3-6-19-7-9-20(10-8-19)15-16-4-2-5-17-15/h2,4-5H,3,6-10H2,1H3,(H,21,22).
What are the key properties of 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid?
4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 333.42 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 39161129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).