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

C11H17N3O2S — CID 82191380

IUPAC2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCN1CCN(CCc2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C11H17N3O2S/c1-13-4-6-14(7-5-13)3-2-10-12-8-9(17-10)11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyVYRFFQPVXNAAJG-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.63
Rot. Bonds4

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

2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 82191380) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
PubChem CID82191380
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid
SMILESCN1CCN(CCc2ncc(C(=O)O)s2)CC1
InChIInChI=1S/C11H17N3O2S/c1-13-4-6-14(7-5-13)3-2-10-12-8-9(17-10)11(15)16/h8H,2-7H2,1H3,(H,15,16)
InChIKeyVYRFFQPVXNAAJG-UHFFFAOYSA-N
XLogP0.63
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid (CID 82191380) is 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid is CN1CCN(CCc2ncc(C(=O)O)s2)CC1.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VYRFFQPVXNAAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-13-4-6-14(7-5-13)3-2-10-12-8-9(17-10)11(15)16/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid?
2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 255.34 g/mol, XLogP of 0.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 82191380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).