ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate

C21H24N4O2S — CID 58706765

About ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate

ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate (PubChem CID 58706765) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate
• PubChem CID: 58706765
• Molecular Formula: C21H24N4O2S
• Molecular Weight: 396.52 g/mol
• Exact Mass: 396.16
• IUPAC Name: ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate
• SMILES: CCOC(=O)CC(C)(C)c1ncc(-c2cccc(Nc3cc(C)ccn3)n2)s1
• InChI: InChI=1S/C21H24N4O2S/c1-5-27-19(26)12-21(3,4)20-23-13-16(28-20)15-7-6-8-17(24-15)25-18-11-14(2)9-10-22-18/h6-11,13H,5,12H2,1-4H3,(H,22,24,25)
• InChIKey: YGWPSPLRHTVWKN-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.52
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate?

The IUPAC name of ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate (CID 58706765) is ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate.

What is the SMILES notation for ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate?

The canonical SMILES for ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate is CCOC(=O)CC(C)(C)c1ncc(-c2cccc(Nc3cc(C)ccn3)n2)s1.

What is the InChIKey of ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate?

The InChIKey is YGWPSPLRHTVWKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c1-5-27-19(26)12-21(3,4)20-23-13-16(28-20)15-7-6-8-17(24-15)25-18-11-14(2)9-10-22-18/h6-11,13H,5,12H2,1-4H3,(H,22,24,25).

What are the key properties of ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate?

ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate has a molecular weight of 396.52 g/mol, XLogP of 4.88, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-methyl-3-[5-[6-[(4-methyl-2-pyridinyl)amino]-2-pyridinyl]-1,3-thiazol-2-yl]butanoate is sourced from PubChem (CID 58706765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).