3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid

C17H14N6O2S — CID 67337075

IUPAC3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn3nc(NCCc4cnccn4)sc3n2)c1
InChIInChI=1S/C17H14N6O2S/c24-15(25)12-3-1-2-11(8-12)14-10-23-17(21-14)26-16(22-23)20-5-4-13-9-18-6-7-19-13/h1-3,6-10H,4-5H2,(H,20,22)(H,24,25)
InChIKeyOCBPWVNOIYBSPM-UHFFFAOYSA-N
MW366.41 g/mol
LogP2.60
Rot. Bonds6

About 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid

3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid (PubChem CID 67337075) has the molecular formula C17H14N6O2S and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid.

Molecular Properties

Compound Name3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
PubChem CID67337075
Molecular FormulaC17H14N6O2S
Molecular Weight366.41 g/mol
Exact Mass366.09
IUPAC Name3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2cn3nc(NCCc4cnccn4)sc3n2)c1
InChIInChI=1S/C17H14N6O2S/c24-15(25)12-3-1-2-11(8-12)14-10-23-17(21-14)26-16(22-23)20-5-4-13-9-18-6-7-19-13/h1-3,6-10H,4-5H2,(H,20,22)(H,24,25)
InChIKeyOCBPWVNOIYBSPM-UHFFFAOYSA-N
XLogP2.60
TPSA105.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid with MolForge

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Related Compounds

US10214537, Example 13
CID 132210105
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-[8-[[6-(3,3-Dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71526262
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263
US10273222, Example 15
CID 90407430
N,N-dimethyl-3-[2-[2-(4-pyridyl)ethyl-amino]imidazo [2,1-b][1,3,4] thiadiazol-5-yl]benzamide
CID 58285486
US11352340, Example 34
CID 129315584
3-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 6419793
3-[2-(3-Hydroxypropyl-amino)imidazo [2,1-b][1,3,4] thiadiazol-5-yl]benzamide
CID 58285613
3-[6-[(4-Fluorophenyl)methylamino]imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 126475870

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The IUPAC name of 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid (CID 67337075) is 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid.
What is the SMILES notation for 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The canonical SMILES for 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid is O=C(O)c1cccc(-c2cn3nc(NCCc4cnccn4)sc3n2)c1.
What is the InChIKey of 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
The InChIKey is OCBPWVNOIYBSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O2S/c24-15(25)12-3-1-2-11(8-12)14-10-23-17(21-14)26-16(22-23)20-5-4-13-9-18-6-7-19-13/h1-3,6-10H,4-5H2,(H,20,22)(H,24,25).
What are the key properties of 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid?
3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid has a molecular weight of 366.41 g/mol, XLogP of 2.60, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-pyrazin-2-ylethylamino)imidazo[2,1-b][1,3,4]thiadiazol-6-yl]benzoic acid is sourced from PubChem (CID 67337075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).