2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

C13H21N3O3S — CID 80570720

IUPAC2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCN(CC(C)(C)O)CC2)sc1C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-9-10(11(17)18)20-12(14-9)16-6-4-15(5-7-16)8-13(2,3)19/h19H,4-8H2,1-3H3,(H,17,18)
InChIKeyKGFZUSRXTGQNIR-UHFFFAOYSA-N
MW299.40 g/mol
LogP1.04
Rot. Bonds4

About 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid

2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (PubChem CID 80570720) has the molecular formula C13H21N3O3S and a molecular weight of 299.40 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
PubChem CID80570720
Molecular FormulaC13H21N3O3S
Molecular Weight299.40 g/mol
Exact Mass299.13
IUPAC Name2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
SMILESCc1nc(N2CCN(CC(C)(C)O)CC2)sc1C(=O)O
InChIInChI=1S/C13H21N3O3S/c1-9-10(11(17)18)20-12(14-9)16-6-4-15(5-7-16)8-13(2,3)19/h19H,4-8H2,1-3H3,(H,17,18)
InChIKeyKGFZUSRXTGQNIR-UHFFFAOYSA-N
XLogP1.04
TPSA76.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-chloro-2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-1,3-thiazole-5-carboxylate
CID 63938661
2-(4-ethoxypiperidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 62765118
2-[2-(4-ethylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]propan-2-ol
CID 82427967
4-methyl-2-(4-methylazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 63626853
2-(3-ethyl-4-methylpiperazin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 63619690
4-methyl-2-(3-propoxypiperidin-1-yl)-1,3-thiazole-5-carboxylic acid
CID 62764272
N-tert-butyl-4-methyl-2-morpholin-4-yl-1,3-thiazole-5-carboxamide
CID 154568714
4-methyl-2-(3-oxo-1,4-diazepan-1-yl)-1,3-thiazole-5-carboxylic acid
CID 80570160
1-[2-(4-butan-2-ylpiperazin-1-yl)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 55116728
2-(3-ethyl-2-oxoimidazolidin-1-yl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 58031478
2-tert-butyl-4-methyl-1,3-thiazole-5-carboxylic acid
CID 19885502
2-[4-methyl-2-(4-methylpiperazin-1-yl)-1,3-thiazol-5-yl]propan-2-ol
CID 82427948

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid (CID 80570720) is 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is Cc1nc(N2CCN(CC(C)(C)O)CC2)sc1C(=O)O.
What is the InChIKey of 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is KGFZUSRXTGQNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O3S/c1-9-10(11(17)18)20-12(14-9)16-6-4-15(5-7-16)8-13(2,3)19/h19H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid?
2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 299.40 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-2-methylpropyl)piperazin-1-yl]-4-methyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 80570720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).