2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid

C22H24N4O5S — CID 142395928

About 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid

2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid (PubChem CID 142395928) has the molecular formula C22H24N4O5S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid
• PubChem CID: 142395928
• Molecular Formula: C22H24N4O5S
• Molecular Weight: 456.52 g/mol
• Exact Mass: 456.15
• IUPAC Name: 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3cc(C(=O)O)cc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C22H24N4O5S/c1-22(2,3)31-21(29)26-13-4-5-14(26)11-25(10-13)20-24-16-9-12(19(27)28)8-15(17(16)30-20)18-23-6-7-32-18/h6-9,13-14H,4-5,10-11H2,1-3H3,(H,27,28)
• InChIKey: DOQKYILXTKZNEQ-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 109.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.52
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid?

The IUPAC name of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid (CID 142395928) is 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid.

What is the SMILES notation for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid?

The canonical SMILES for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3cc(C(=O)O)cc(-c4nccs4)c3o1)C2.

What is the InChIKey of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid?

The InChIKey is DOQKYILXTKZNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O5S/c1-22(2,3)31-21(29)26-13-4-5-14(26)11-25(10-13)20-24-16-9-12(19(27)28)8-15(17(16)30-20)18-23-6-7-32-18/h6-9,13-14H,4-5,10-11H2,1-3H3,(H,27,28).

What are the key properties of 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid?

2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid has a molecular weight of 456.52 g/mol, XLogP of 4.24, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[8-[(2-methylpropan-2-yl)oxycarbonyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazole-5-carboxylic acid is sourced from PubChem (CID 142395928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).