tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C21H24N4O4S — CID 142395827

About tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142395827) has the molecular formula C21H24N4O4S and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 142395827
• Molecular Formula: C21H24N4O4S
• Molecular Weight: 428.51 g/mol
• Exact Mass: 428.15
• IUPAC Name: tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3cc(O)cc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C21H24N4O4S/c1-21(2,3)29-20(27)25-12-4-5-13(25)11-24(10-12)19-23-16-9-14(26)8-15(17(16)28-19)18-22-6-7-30-18/h6-9,12-13,26H,4-5,10-11H2,1-3H3
• InChIKey: KBXBHKIHXCYLOR-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.51
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142395827) is tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3cc(O)cc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is KBXBHKIHXCYLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4S/c1-21(2,3)29-20(27)25-12-4-5-13(25)11-24(10-12)19-23-16-9-14(26)8-15(17(16)28-19)18-22-6-7-30-18/h6-9,12-13,26H,4-5,10-11H2,1-3H3.

What are the key properties of tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 428.51 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-hydroxy-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142395827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).