4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

C20H28N6O2S — CID 70881068

IUPAC4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCN(c2cnc(-c3nc(N4CCC[C@@H](C)C4)sc3C(=O)O)cn2)CC1
InChIInChI=1S/C20H28N6O2S/c1-3-24-7-9-25(10-8-24)16-12-21-15(11-22-16)17-18(19(27)28)29-20(23-17)26-6-4-5-14(2)13-26/h11-12,14H,3-10,13H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyVWXMKHBIPPQRJL-CQSZACIVSA-N
MW416.55 g/mol
LogP2.68
Rot. Bonds5

About 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid

4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 70881068) has the molecular formula C20H28N6O2S and a molecular weight of 416.55 g/mol. Its IUPAC name is 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID70881068
Molecular FormulaC20H28N6O2S
Molecular Weight416.55 g/mol
Exact Mass416.20
IUPAC Name4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESCCN1CCN(c2cnc(-c3nc(N4CCC[C@@H](C)C4)sc3C(=O)O)cn2)CC1
InChIInChI=1S/C20H28N6O2S/c1-3-24-7-9-25(10-8-24)16-12-21-15(11-22-16)17-18(19(27)28)29-20(23-17)26-6-4-5-14(2)13-26/h11-12,14H,3-10,13H2,1-2H3,(H,27,28)/t14-/m1/s1
InChIKeyVWXMKHBIPPQRJL-CQSZACIVSA-N
XLogP2.68
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.55
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 70881068) is 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is CCN1CCN(c2cnc(-c3nc(N4CCC[C@@H](C)C4)sc3C(=O)O)cn2)CC1.
What is the InChIKey of 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is VWXMKHBIPPQRJL-CQSZACIVSA-N. The full InChI is InChI=1S/C20H28N6O2S/c1-3-24-7-9-25(10-8-24)16-12-21-15(11-22-16)17-18(19(27)28)29-20(23-17)26-6-4-5-14(2)13-26/h11-12,14H,3-10,13H2,1-2H3,(H,27,28)/t14-/m1/s1.
What are the key properties of 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid?
4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 416.55 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-ethylpiperazin-1-yl)pyrazin-2-yl]-2-[(3R)-3-methylpiperidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 70881068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).