ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate

C25H28N8O3S2 — CID 155592322

About ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155592322) has the molecular formula C25H28N8O3S2 and a molecular weight of 552.69 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155592322
• Molecular Formula: C25H28N8O3S2
• Molecular Weight: 552.69 g/mol
• Exact Mass: 552.17
• IUPAC Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCNC(=O)N1CC(c2sc(N(C)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)OCC)C1
• InChI: InChI=1S/C25H28N8O3S2/c1-5-26-24(35)33-12-15(13-33)20-19(22(34)36-6-2)28-25(38-20)32(4)18-11-14(3)21(31-30-18)29-23-27-16-9-7-8-10-17(16)37-23/h7-11,15H,5-6,12-13H2,1-4H3,(H,26,35)(H,27,29,31)
• InChIKey: XIZPNMKXSAFGCI-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 125.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.69
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate (CID 155592322) is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate is CCNC(=O)N1CC(c2sc(N(C)c3cc(C)c(Nc4nc5ccccc5s4)nn3)nc2C(=O)OCC)C1.

What is the InChIKey of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is XIZPNMKXSAFGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O3S2/c1-5-26-24(35)33-12-15(13-33)20-19(22(34)36-6-2)28-25(38-20)32(4)18-11-14(3)21(31-30-18)29-23-27-16-9-7-8-10-17(16)37-23/h7-11,15H,5-6,12-13H2,1-4H3,(H,26,35)(H,27,29,31).

What are the key properties of ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate?

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 552.69 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(ethylcarbamoyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).