N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide

C27H28N4O4S — CID 121051990

About N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide

N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide (PubChem CID 121051990) has the molecular formula C27H28N4O4S and a molecular weight of 504.61 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
• PubChem CID: 121051990
• Molecular Formula: C27H28N4O4S
• Molecular Weight: 504.61 g/mol
• Exact Mass: 504.18
• IUPAC Name: N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide
• SMILES: COc1ccc(-c2nc(CCNC(=O)Cn3nc(-c4cc(C)ccc4C)ccc3=O)cs2)cc1OC
• InChI: InChI=1S/C27H28N4O4S/c1-17-5-6-18(2)21(13-17)22-8-10-26(33)31(30-22)15-25(32)28-12-11-20-16-36-27(29-20)19-7-9-23(34-3)24(14-19)35-4/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,28,32)
• InChIKey: BMLWWLIQCQNAAS-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.61
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide?

The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide (CID 121051990) is N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide.

What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide?

The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide is COc1ccc(-c2nc(CCNC(=O)Cn3nc(-c4cc(C)ccc4C)ccc3=O)cs2)cc1OC.

What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide?

The InChIKey is BMLWWLIQCQNAAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O4S/c1-17-5-6-18(2)21(13-17)22-8-10-26(33)31(30-22)15-25(32)28-12-11-20-16-36-27(29-20)19-7-9-23(34-3)24(14-19)35-4/h5-10,13-14,16H,11-12,15H2,1-4H3,(H,28,32).

What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide?

N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide has a molecular weight of 504.61 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethyl]-2-[3-(2,5-dimethylphenyl)-6-oxopyridazin-1-yl]acetamide is sourced from PubChem (CID 121051990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).