2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid

C18H19N5O2S — CID 69171777

IUPAC2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid
SMILESNc1ccccc1-c1nc2cc(CC3CNCCN3C(=O)O)cnc2s1
InChIInChI=1S/C18H19N5O2S/c19-14-4-2-1-3-13(14)16-22-15-8-11(9-21-17(15)26-16)7-12-10-20-5-6-23(12)18(24)25/h1-4,8-9,12,20H,5-7,10,19H2,(H,24,25)
InChIKeyWPPGWQKEGQIKOH-UHFFFAOYSA-N
MW369.45 g/mol
LogP2.43
Rot. Bonds3

About 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid

2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid (PubChem CID 69171777) has the molecular formula C18H19N5O2S and a molecular weight of 369.45 g/mol. Its IUPAC name is 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid
PubChem CID69171777
Molecular FormulaC18H19N5O2S
Molecular Weight369.45 g/mol
Exact Mass369.13
IUPAC Name2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid
SMILESNc1ccccc1-c1nc2cc(CC3CNCCN3C(=O)O)cnc2s1
InChIInChI=1S/C18H19N5O2S/c19-14-4-2-1-3-13(14)16-22-15-8-11(9-21-17(15)26-16)7-12-10-20-5-6-23(12)18(24)25/h1-4,8-9,12,20H,5-7,10,19H2,(H,24,25)
InChIKeyWPPGWQKEGQIKOH-UHFFFAOYSA-N
XLogP2.43
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid (CID 69171777) is 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid is Nc1ccccc1-c1nc2cc(CC3CNCCN3C(=O)O)cnc2s1.
What is the InChIKey of 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid?
The InChIKey is WPPGWQKEGQIKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2S/c19-14-4-2-1-3-13(14)16-22-15-8-11(9-21-17(15)26-16)7-12-10-20-5-6-23(12)18(24)25/h1-4,8-9,12,20H,5-7,10,19H2,(H,24,25).
What are the key properties of 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid?
2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid has a molecular weight of 369.45 g/mol, XLogP of 2.43, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-aminophenyl)-[1,3]thiazolo[5,4-b]pyridin-6-yl]methyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69171777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).