1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea

C26H28N8OS3 — CID 137348420

About 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 137348420) has the molecular formula C26H28N8OS3 and a molecular weight of 564.77 g/mol. Its IUPAC name is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea
• PubChem CID: 137348420
• Molecular Formula: C26H28N8OS3
• Molecular Weight: 564.77 g/mol
• Exact Mass: 564.15
• IUPAC Name: 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea
• SMILES: CCN1CCC(CCNC(=O)Nc2nc3ccc(Sc4nnc5ccc(-c6cccs6)nn45)cc3s2)CC1
• InChI: InChI=1S/C26H28N8OS3/c1-2-33-13-10-17(11-14-33)9-12-27-24(35)29-25-28-19-6-5-18(16-22(19)38-25)37-26-31-30-23-8-7-20(32-34(23)26)21-4-3-15-36-21/h3-8,15-17H,2,9-14H2,1H3,(H2,27,28,29,35)
• InChIKey: TYRAWDXLPFZNOP-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 100.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.77
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea?

The IUPAC name of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea (CID 137348420) is 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[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-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea?

The canonical SMILES for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea is CCN1CCC(CCNC(=O)Nc2nc3ccc(Sc4nnc5ccc(-c6cccs6)nn45)cc3s2)CC1.

What is the InChIKey of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea?

The InChIKey is TYRAWDXLPFZNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8OS3/c1-2-33-13-10-17(11-14-33)9-12-27-24(35)29-25-28-19-6-5-18(16-22(19)38-25)37-26-31-30-23-8-7-20(32-34(23)26)21-4-3-15-36-21/h3-8,15-17H,2,9-14H2,1H3,(H2,27,28,29,35).

What are the key properties of 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea?

1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 564.77 g/mol, XLogP of 5.86, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1-ethylpiperidin-4-yl)ethyl]-3-[6-[(6-thiophen-2-yl-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)sulfanyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 137348420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).