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

C26H31N7O2S2 — CID 155592382

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

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155592382) has the molecular formula C26H31N7O2S2 and a molecular weight of 537.72 g/mol. Its IUPAC name is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(2-methylpropyl)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-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155592382
• Molecular Formula: C26H31N7O2S2
• Molecular Weight: 537.72 g/mol
• Exact Mass: 537.20
• IUPAC Name: ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1C1CN(CC(C)C)C1
• InChI: InChI=1S/C26H31N7O2S2/c1-6-35-24(34)21-22(17-13-33(14-17)12-15(2)3)37-26(28-21)32(5)20-11-16(4)23(31-30-20)29-25-27-18-9-7-8-10-19(18)36-25/h7-11,15,17H,6,12-14H2,1-5H3,(H,27,29,31)
• InChIKey: UDTQGVNEMXVGMK-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 96.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	537.72
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
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-(2-methylpropyl)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-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate (CID 155592382) is ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(2-methylpropyl)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-(2-methylpropyl)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-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N(C)c2cc(C)c(Nc3nc4ccccc4s3)nn2)sc1C1CN(CC(C)C)C1.

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

The InChIKey is UDTQGVNEMXVGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O2S2/c1-6-35-24(34)21-22(17-13-33(14-17)12-15(2)3)37-26(28-21)32(5)20-11-16(4)23(31-30-20)29-25-27-18-9-7-8-10-19(18)36-25/h7-11,15,17H,6,12-14H2,1-5H3,(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-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate?

ethyl 2-[[6-(1,3-benzothiazol-2-ylamino)-5-methylpyridazin-3-yl]-methylamino]-5-[1-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 537.72 g/mol, XLogP of 5.59, 9 rotatable bonds, 1 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-(2-methylpropyl)azetidin-3-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155592382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).