N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide

C23H26N6O2S2 — CID 87564029

About N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide

N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide (PubChem CID 87564029) has the molecular formula C23H26N6O2S2 and a molecular weight of 482.64 g/mol. Its IUPAC name is N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide
• PubChem CID: 87564029
• Molecular Formula: C23H26N6O2S2
• Molecular Weight: 482.64 g/mol
• Exact Mass: 482.16
• IUPAC Name: N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide
• SMILES: CC(C)CC(=O)Nc1nc2ccc(Sc3nnc4ccc(OC5CCCCC5)nn34)cc2s1
• InChI: InChI=1S/C23H26N6O2S2/c1-14(2)12-20(30)25-22-24-17-9-8-16(13-18(17)33-22)32-23-27-26-19-10-11-21(28-29(19)23)31-15-6-4-3-5-7-15/h8-11,13-15H,3-7,12H2,1-2H3,(H,24,25,30)
• InChIKey: CXDCAOJVWFTXCR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.64
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide?

The IUPAC name of N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide (CID 87564029) is N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide.

What is the SMILES notation for N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide?

The canonical SMILES for N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide is CC(C)CC(=O)Nc1nc2ccc(Sc3nnc4ccc(OC5CCCCC5)nn34)cc2s1.

What is the InChIKey of N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide?

The InChIKey is CXDCAOJVWFTXCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O2S2/c1-14(2)12-20(30)25-22-24-17-9-8-16(13-18(17)33-22)32-23-27-26-19-10-11-21(28-29(19)23)31-15-6-4-3-5-7-15/h8-11,13-15H,3-7,12H2,1-2H3,(H,24,25,30).

What are the key properties of N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide?

N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide has a molecular weight of 482.64 g/mol, XLogP of 5.58, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[(6-cyclohexyloxy-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 87564029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).