ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate

C35H38N8O2S2 — CID 155593856

About ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate

ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate (PubChem CID 155593856) has the molecular formula C35H38N8O2S2 and a molecular weight of 666.88 g/mol. Its IUPAC name is ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
• PubChem CID: 155593856
• Molecular Formula: C35H38N8O2S2
• Molecular Weight: 666.88 g/mol
• Exact Mass: 666.26
• IUPAC Name: ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate
• SMILES: CCOC(=O)c1nc(N2CCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1C
• InChI: InChI=1S/C35H38N8O2S2/c1-4-45-32(44)28-29(25-17-36-43(20(25)3)18-35-14-21-11-22(15-35)13-23(12-21)16-35)47-34(38-28)42-10-9-24-19(2)30(40-41-31(24)42)39-33-37-26-7-5-6-8-27(26)46-33/h5-8,17,21-23H,4,9-16,18H2,1-3H3,(H,37,39,40)
• InChIKey: AAGIMPSCTIIULL-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 110.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	666.88
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?

The IUPAC name of ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate (CID 155593856) is ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate.

What is the SMILES notation for ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?

The canonical SMILES for ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate is CCOC(=O)c1nc(N2CCc3c2nnc(Nc2nc4ccccc4s2)c3C)sc1-c1cnn(CC23CC4CC(CC(C4)C2)C3)c1C.

What is the InChIKey of ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?

The InChIKey is AAGIMPSCTIIULL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N8O2S2/c1-4-45-32(44)28-29(25-17-36-43(20(25)3)18-35-14-21-11-22(15-35)13-23(12-21)16-35)47-34(38-28)42-10-9-24-19(2)30(40-41-31(24)42)39-33-37-26-7-5-6-8-27(26)46-33/h5-8,17,21-23H,4,9-16,18H2,1-3H3,(H,37,39,40).

What are the key properties of ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate?

ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate has a molecular weight of 666.88 g/mol, XLogP of 7.85, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-2-[3-(1,3-benzothiazol-2-ylamino)-4-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).