N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide

C25H27FN8O2S2 — CID 87564035

About N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide

N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide (PubChem CID 87564035) has the molecular formula C25H27FN8O2S2 and a molecular weight of 554.68 g/mol. Its IUPAC name is N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide.

Molecular Properties

• Compound Name: N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide
• PubChem CID: 87564035
• Molecular Formula: C25H27FN8O2S2
• Molecular Weight: 554.68 g/mol
• Exact Mass: 554.17
• IUPAC Name: N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide
• SMILES: O=C(CN1CCN(C2CC2)CC1)Nc1nc2cc(F)c(Sc3nnc4ccc(OC5CCC5)nn34)cc2s1
• InChI: InChI=1S/C25H27FN8O2S2/c26-17-12-18-20(37-24(27-18)28-22(35)14-32-8-10-33(11-9-32)15-4-5-15)13-19(17)38-25-30-29-21-6-7-23(31-34(21)25)36-16-2-1-3-16/h6-7,12-13,15-16H,1-5,8-11,14H2,(H,27,28,35)
• InChIKey: GMKOGDGSBBDBGJ-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 100.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.68
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide?

The IUPAC name of N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide (CID 87564035) is N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide.

What is the SMILES notation for N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide?

The canonical SMILES for N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide is O=C(CN1CCN(C2CC2)CC1)Nc1nc2cc(F)c(Sc3nnc4ccc(OC5CCC5)nn34)cc2s1.

What is the InChIKey of N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide?

The InChIKey is GMKOGDGSBBDBGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2S2/c26-17-12-18-20(37-24(27-18)28-22(35)14-32-8-10-33(11-9-32)15-4-5-15)13-19(17)38-25-30-29-21-6-7-23(31-34(21)25)36-16-2-1-3-16/h6-7,12-13,15-16H,1-5,8-11,14H2,(H,27,28,35).

What are the key properties of N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide?

N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide has a molecular weight of 554.68 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(6-cyclobutyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-5-fluoro-1,3-benzothiazol-2-yl]-2-(4-cyclopropylpiperazin-1-yl)acetamide is sourced from PubChem (CID 87564035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).