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

C22H24N6O3S — CID 89034231

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

1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (PubChem CID 89034231) has the molecular formula C22H24N6O3S and a molecular weight of 452.54 g/mol. Its IUPAC name is 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
• PubChem CID: 89034231
• Molecular Formula: C22H24N6O3S
• Molecular Weight: 452.54 g/mol
• Exact Mass: 452.16
• IUPAC Name: 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea
• SMILES: COc1cncc(-c2ccc3nc(NC(=O)NCCc4nnc(C(C)(C)C)o4)sc3c2)c1
• InChI: InChI=1S/C22H24N6O3S/c1-22(2,3)19-28-27-18(31-19)7-8-24-20(29)26-21-25-16-6-5-13(10-17(16)32-21)14-9-15(30-4)12-23-11-14/h5-6,9-12H,7-8H2,1-4H3,(H2,24,25,26,29)
• InChIKey: XTYAFGZXUPHSDK-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 115.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.54
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea (CID 89034231) is 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea.

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

The canonical SMILES for 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is COc1cncc(-c2ccc3nc(NC(=O)NCCc4nnc(C(C)(C)C)o4)sc3c2)c1.

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

The InChIKey is XTYAFGZXUPHSDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3S/c1-22(2,3)19-28-27-18(31-19)7-8-24-20(29)26-21-25-16-6-5-13(10-17(16)32-21)14-9-15(30-4)12-23-11-14/h5-6,9-12H,7-8H2,1-4H3,(H2,24,25,26,29).

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

1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea has a molecular weight of 452.54 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-tert-butyl-1,3,4-oxadiazol-2-yl)ethyl]-3-[6-(5-methoxy-3-pyridinyl)-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 89034231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).