ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C22H26N4O3S — CID 55544007

About ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 55544007) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 55544007
• Molecular Formula: C22H26N4O3S
• Molecular Weight: 426.54 g/mol
• Exact Mass: 426.17
• IUPAC Name: ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCn2nc(C)cc2C)nc1C
• InChI: InChI=1S/C22H26N4O3S/c1-5-29-21(28)20-17(4)23-22(30-20)25(14-18-9-7-6-8-10-18)19(27)11-12-26-16(3)13-15(2)24-26/h6-10,13H,5,11-12,14H2,1-4H3
• InChIKey: MSIJHEVCIWHLKL-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 77.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.54
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 55544007) is ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(N(Cc2ccccc2)C(=O)CCn2nc(C)cc2C)nc1C.

What is the InChIKey of ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is MSIJHEVCIWHLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-5-29-21(28)20-17(4)23-22(30-20)25(14-18-9-7-6-8-10-18)19(27)11-12-26-16(3)13-15(2)24-26/h6-10,13H,5,11-12,14H2,1-4H3.

What are the key properties of ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 426.54 g/mol, XLogP of 4.07, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[benzyl-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 55544007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).