ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

C26H29ClFN5O3S — CID 163384773

About ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate

ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (PubChem CID 163384773) has the molecular formula C26H29ClFN5O3S and a molecular weight of 546.07 g/mol. Its IUPAC name is ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
• PubChem CID: 163384773
• Molecular Formula: C26H29ClFN5O3S
• Molecular Weight: 546.07 g/mol
• Exact Mass: 545.17
• IUPAC Name: ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N(C)c2cc(C)c(Cl)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F
• InChI: InChI=1S/C26H29ClFN5O3S/c1-6-35-25(34)23-21(37-26(29-23)33(5)22-15-17(2)24(27)31-30-22)10-8-14-36-20-12-11-18(16-19(20)28)9-7-13-32(3)4/h11-12,15-16H,6,8,10,13-14H2,1-5H3
• InChIKey: ANDULHVMTHUKIO-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 80.68 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.07
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate (CID 163384773) is ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)c2cc(C)c(Cl)nn2)sc1CCCOc1ccc(C#CCN(C)C)cc1F.

What is the InChIKey of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

The InChIKey is ANDULHVMTHUKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClFN5O3S/c1-6-35-25(34)23-21(37-26(29-23)33(5)22-15-17(2)24(27)31-30-22)10-8-14-36-20-12-11-18(16-19(20)28)9-7-13-32(3)4/h11-12,15-16H,6,8,10,13-14H2,1-5H3.

What are the key properties of ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate?

ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate has a molecular weight of 546.07 g/mol, XLogP of 4.90, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-5-[3-[4-[3-(dimethylamino)prop-1-ynyl]-2-fluorophenoxy]propyl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163384773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).