1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea

C24H28N8O4S2 — CID 87578776

About 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea

1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 87578776) has the molecular formula C24H28N8O4S2 and a molecular weight of 556.67 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 87578776
• Molecular Formula: C24H28N8O4S2
• Molecular Weight: 556.67 g/mol
• Exact Mass: 556.17
• IUPAC Name: 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea
• SMILES: O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(OC5CCOCC5)nn34)cc2s1
• InChI: InChI=1S/C24H28N8O4S2/c33-22(25-7-8-31-9-13-35-14-10-31)27-23-26-18-2-1-17(15-19(18)38-23)37-24-29-28-20-3-4-21(30-32(20)24)36-16-5-11-34-12-6-16/h1-4,15-16H,5-14H2,(H2,25,26,27,33)
• InChIKey: AFVFYVISESAXKC-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 128.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.67
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea (CID 87578776) is 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea.

What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea is O=C(NCCN1CCOCC1)Nc1nc2ccc(Sc3nnc4ccc(OC5CCOCC5)nn34)cc2s1.

What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is AFVFYVISESAXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N8O4S2/c33-22(25-7-8-31-9-13-35-14-10-31)27-23-26-18-2-1-17(15-19(18)38-23)37-24-29-28-20-3-4-21(30-32(20)24)36-16-5-11-34-12-6-16/h1-4,15-16H,5-14H2,(H2,25,26,27,33).

What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea?

1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 556.67 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-morpholin-4-ylethyl)-3-[6-[[6-(oxan-4-yloxy)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]sulfanyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 87578776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).