2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid

C22H24N4O3S — CID 91537974

About 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid (PubChem CID 91537974) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
• PubChem CID: 91537974
• Molecular Formula: C22H24N4O3S
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.16
• IUPAC Name: 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid
• SMILES: CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(s1)CN(C(=O)O)CC2
• InChI: InChI=1S/C22H24N4O3S/c1-22(2,3)14-7-4-5-9-17(14)29-19-16(8-6-11-23-19)25-20-24-15-10-12-26(21(27)28)13-18(15)30-20/h4-9,11H,10,12-13H2,1-3H3,(H,24,25)(H,27,28)
• InChIKey: RWWNUMPWJBTNIW-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid (CID 91537974) is 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc2c(s1)CN(C(=O)O)CC2.

What is the InChIKey of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

The InChIKey is RWWNUMPWJBTNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O3S/c1-22(2,3)14-7-4-5-9-17(14)29-19-16(8-6-11-23-19)25-20-24-15-10-12-26(21(27)28)13-18(15)30-20/h4-9,11H,10,12-13H2,1-3H3,(H,24,25)(H,27,28).

What are the key properties of 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid?

2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid has a molecular weight of 424.53 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylic acid is sourced from PubChem (CID 91537974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).