N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

C22H17N7O2S2 — CID 142710855

About N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide

N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (PubChem CID 142710855) has the molecular formula C22H17N7O2S2 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• PubChem CID: 142710855
• Molecular Formula: C22H17N7O2S2
• Molecular Weight: 475.56 g/mol
• Exact Mass: 475.09
• IUPAC Name: N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide
• SMILES: Cc1ccc(Oc2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)sc5c4)n3n2)cn1
• InChI: InChI=1S/C22H17N7O2S2/c1-12-2-5-14(11-23-12)31-19-9-8-18-26-27-22(29(18)28-19)32-15-6-7-16-17(10-15)33-21(24-16)25-20(30)13-3-4-13/h2,5-11,13H,3-4H2,1H3,(H,24,25,30)
• InChIKey: NPLWQRLFWNRZHN-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 107.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.56
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide (CID 142710855) is N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide.

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

The canonical SMILES for N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is Cc1ccc(Oc2ccc3nnc(Sc4ccc5nc(NC(=O)C6CC6)sc5c4)n3n2)cn1.

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

The InChIKey is NPLWQRLFWNRZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O2S2/c1-12-2-5-14(11-23-12)31-19-9-8-18-26-27-22(29(18)28-19)32-15-6-7-16-17(10-15)33-21(24-16)25-20(30)13-3-4-13/h2,5-11,13H,3-4H2,1H3,(H,24,25,30).

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

N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide has a molecular weight of 475.56 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[[6-[(6-methyl-3-pyridinyl)oxy]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]cyclopropanecarboxamide is sourced from PubChem (CID 142710855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).