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

C34H34N8O2S2 — CID 172558652

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

ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate (PubChem CID 172558652) has the molecular formula C34H34N8O2S2 and a molecular weight of 650.83 g/mol. Its IUPAC name is ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate
• PubChem CID: 172558652
• Molecular Formula: C34H34N8O2S2
• Molecular Weight: 650.83 g/mol
• Exact Mass: 650.22
• IUPAC Name: ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)sc2c(-c3ccc(Nc4nc5ccccc5s4)nn3)cnn12
• InChI: InChI=1S/C34H34N8O2S2/c1-3-44-32(43)29-30(23-16-35-41(19(23)2)18-34-13-20-10-21(14-34)12-22(11-20)15-34)46-31-24(17-36-42(29)31)25-8-9-28(40-39-25)38-33-37-26-6-4-5-7-27(26)45-33/h4-9,16-17,20-22H,3,10-15,18H2,1-2H3,(H,37,38,40)
• InChIKey: BNEZAFOUGBTWMO-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 112.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	650.83
LogP ≤ 5	7.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate (CID 172558652) is ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate.

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

The canonical SMILES for ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate is CCOC(=O)c1c(-c2cnn(CC34CC5CC(CC(C5)C3)C4)c2C)sc2c(-c3ccc(Nc4nc5ccccc5s4)nn3)cnn12.

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

The InChIKey is BNEZAFOUGBTWMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N8O2S2/c1-3-44-32(43)29-30(23-16-35-41(19(23)2)18-34-13-20-10-21(14-34)12-22(11-20)15-34)46-31-24(17-36-42(29)31)25-8-9-28(40-39-25)38-33-37-26-6-4-5-7-27(26)45-33/h4-9,16-17,20-22H,3,10-15,18H2,1-2H3,(H,37,38,40).

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

ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate has a molecular weight of 650.83 g/mol, XLogP of 7.77, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(1-adamantylmethyl)-5-methylpyrazol-4-yl]-7-[6-(1,3-benzothiazol-2-ylamino)pyridazin-3-yl]pyrazolo[5,1-b][1,3]thiazole-3-carboxylate is sourced from PubChem (CID 172558652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).