1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea

C20H22N8O2S — CID 89034494

About 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea

1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea (PubChem CID 89034494) has the molecular formula C20H22N8O2S and a molecular weight of 438.52 g/mol. Its IUPAC name is 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea
• PubChem CID: 89034494
• Molecular Formula: C20H22N8O2S
• Molecular Weight: 438.52 g/mol
• Exact Mass: 438.16
• IUPAC Name: 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea
• SMILES: CC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4cnc(N)cn4)cc3s2)no1
• InChI: InChI=1S/C20H22N8O2S/c1-20(2,3)17-26-16(28-30-17)6-7-22-18(29)27-19-25-12-5-4-11(8-14(12)31-19)13-9-24-15(21)10-23-13/h4-5,8-10H,6-7H2,1-3H3,(H2,21,24)(H2,22,25,27,29)
• InChIKey: HBCBTDDKBKOOBO-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 144.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.52
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea?

The IUPAC name of 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea (CID 89034494) is 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea.

What is the SMILES notation for 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea?

The canonical SMILES for 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea is CC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4cnc(N)cn4)cc3s2)no1.

What is the InChIKey of 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea?

The InChIKey is HBCBTDDKBKOOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N8O2S/c1-20(2,3)17-26-16(28-30-17)6-7-22-18(29)27-19-25-12-5-4-11(8-14(12)31-19)13-9-24-15(21)10-23-13/h4-5,8-10H,6-7H2,1-3H3,(H2,21,24)(H2,22,25,27,29).

What are the key properties of 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea?

1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea has a molecular weight of 438.52 g/mol, XLogP of 3.38, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(5-aminopyrazin-2-yl)-1,3-benzothiazol-2-yl]-3-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]urea is sourced from PubChem (CID 89034494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).