2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide

C23H18FN7O2S2 — CID 91137597

About 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide

2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide (PubChem CID 91137597) has the molecular formula C23H18FN7O2S2 and a molecular weight of 507.58 g/mol. Its IUPAC name is 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide.

Molecular Properties

• Compound Name: 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide
• PubChem CID: 91137597
• Molecular Formula: C23H18FN7O2S2
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.09
• IUPAC Name: 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide
• SMILES: NC(=O)CN(c1nc2ccc(Sc3nnc4ccc(Oc5cccc(F)c5)nn34)cc2s1)C1CC1
• InChI: InChI=1S/C23H18FN7O2S2/c24-13-2-1-3-15(10-13)33-21-9-8-20-27-28-23(31(20)29-21)34-16-6-7-17-18(11-16)35-22(26-17)30(12-19(25)32)14-4-5-14/h1-3,6-11,14H,4-5,12H2,(H2,25,32)
• InChIKey: YBQSRPZQNVYDNY-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 111.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide?

The IUPAC name of 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide (CID 91137597) is 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide.

What is the SMILES notation for 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide?

The canonical SMILES for 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide is NC(=O)CN(c1nc2ccc(Sc3nnc4ccc(Oc5cccc(F)c5)nn34)cc2s1)C1CC1.

What is the InChIKey of 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide?

The InChIKey is YBQSRPZQNVYDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7O2S2/c24-13-2-1-3-15(10-13)33-21-9-8-20-27-28-23(31(20)29-21)34-16-6-7-17-18(11-16)35-22(26-17)30(12-19(25)32)14-4-5-14/h1-3,6-11,14H,4-5,12H2,(H2,25,32).

What are the key properties of 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide?

2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide has a molecular weight of 507.58 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopropyl-[6-[[6-(3-fluorophenoxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]amino]acetamide is sourced from PubChem (CID 91137597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).