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

C23H23N7O2S — CID 89034399

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

1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea (PubChem CID 89034399) has the molecular formula C23H23N7O2S and a molecular weight of 461.55 g/mol. Its IUPAC name is 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea
• PubChem CID: 89034399
• Molecular Formula: C23H23N7O2S
• Molecular Weight: 461.55 g/mol
• Exact Mass: 461.16
• IUPAC Name: 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea
• SMILES: CC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4ccc5[nH]ncc5c4)cc3s2)no1
• InChI: InChI=1S/C23H23N7O2S/c1-23(2,3)20-27-19(30-32-20)8-9-24-21(31)28-22-26-17-7-5-14(11-18(17)33-22)13-4-6-16-15(10-13)12-25-29-16/h4-7,10-12H,8-9H2,1-3H3,(H,25,29)(H2,24,26,28,31)
• InChIKey: VXZPSSCTMUYXHF-UHFFFAOYSA-N
• XLogP: 4.88
• TPSA: 121.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	461.55
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea (CID 89034399) is 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea is CC(C)(C)c1nc(CCNC(=O)Nc2nc3ccc(-c4ccc5[nH]ncc5c4)cc3s2)no1.

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

The InChIKey is VXZPSSCTMUYXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O2S/c1-23(2,3)20-27-19(30-32-20)8-9-24-21(31)28-22-26-17-7-5-14(11-18(17)33-22)13-4-6-16-15(10-13)12-25-29-16/h4-7,10-12H,8-9H2,1-3H3,(H,25,29)(H2,24,26,28,31).

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

1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 461.55 g/mol, XLogP of 4.88, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-tert-butyl-1,2,4-oxadiazol-3-yl)ethyl]-3-[6-(1H-indazol-5-yl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 89034399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).