3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid

C23H27N3O3S — CID 59129074

About 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid

3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid (PubChem CID 59129074) has the molecular formula C23H27N3O3S and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid
• PubChem CID: 59129074
• Molecular Formula: C23H27N3O3S
• Molecular Weight: 425.55 g/mol
• Exact Mass: 425.18
• IUPAC Name: 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid
• SMILES: CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CC(=O)O)cs1
• InChI: InChI=1S/C23H27N3O3S/c1-22(2,3)15-9-6-7-11-17(15)29-20-16(10-8-12-24-20)25-21-26-18(14-30-21)23(4,5)13-19(27)28/h6-12,14H,13H2,1-5H3,(H,25,26)(H,27,28)
• InChIKey: NPOFBIVPBRUEOZ-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	425.55
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid?

The IUPAC name of 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid (CID 59129074) is 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid.

What is the SMILES notation for 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid?

The canonical SMILES for 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid is CC(C)(C)c1ccccc1Oc1ncccc1Nc1nc(C(C)(C)CC(=O)O)cs1.

What is the InChIKey of 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid?

The InChIKey is NPOFBIVPBRUEOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3S/c1-22(2,3)15-9-6-7-11-17(15)29-20-16(10-8-12-24-20)25-21-26-18(14-30-21)23(4,5)13-19(27)28/h6-12,14H,13H2,1-5H3,(H,25,26)(H,27,28).

What are the key properties of 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid?

3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid has a molecular weight of 425.55 g/mol, XLogP of 6.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-(2-tert-butylphenoxy)-3-pyridinyl]amino]-1,3-thiazol-4-yl]-3-methylbutanoic acid is sourced from PubChem (CID 59129074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).