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

C23H25N5O4S — CID 142396251

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

tert-butyl 3-[5-(cyanomethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142396251) has the molecular formula C23H25N5O4S and a molecular weight of 467.55 g/mol. Its IUPAC name is tert-butyl 3-[5-(cyanomethoxy)-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-(cyanomethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 142396251
• Molecular Formula: C23H25N5O4S
• Molecular Weight: 467.55 g/mol
• Exact Mass: 467.16
• IUPAC Name: tert-butyl 3-[5-(cyanomethoxy)-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(OCC#N)cc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C23H25N5O4S/c1-23(2,3)32-22(29)28-14-4-5-15(28)13-27(12-14)21-26-18-11-16(30-8-6-24)10-17(19(18)31-21)20-25-7-9-33-20/h7,9-11,14-15H,4-5,8,12-13H2,1-3H3
• InChIKey: ZUIDRQIPWLYUGF-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 104.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(cyanomethoxy)-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-(cyanomethoxy)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142396251) is tert-butyl 3-[5-(cyanomethoxy)-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-(cyanomethoxy)-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-(cyanomethoxy)-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(OCC#N)cc(-c4nccs4)c3o1)C2.

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

The InChIKey is ZUIDRQIPWLYUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O4S/c1-23(2,3)32-22(29)28-14-4-5-15(28)13-27(12-14)21-26-18-11-16(30-8-6-24)10-17(19(18)31-21)20-25-7-9-33-20/h7,9-11,14-15H,4-5,8,12-13H2,1-3H3.

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

tert-butyl 3-[5-(cyanomethoxy)-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 467.55 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(cyanomethoxy)-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 142396251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).