tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C23H28N4O4S — CID 142395949

About tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395949) has the molecular formula C23H28N4O4S and a molecular weight of 456.57 g/mol. Its IUPAC name is tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395949
• Molecular Formula: C23H28N4O4S
• Molecular Weight: 456.57 g/mol
• Exact Mass: 456.18
• IUPAC Name: tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: COC(C)c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C23H28N4O4S/c1-13(29-5)16-6-7-17(20-24-8-9-32-20)19-18(16)25-21(30-19)26-11-14-10-15(12-26)27(14)22(28)31-23(2,3)4/h6-9,13-15H,10-12H2,1-5H3
• InChIKey: YTHRHOFLZRFOQO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 80.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.57
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395949) is tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COC(C)c1ccc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12.

What is the InChIKey of tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is YTHRHOFLZRFOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4S/c1-13(29-5)16-6-7-17(20-24-8-9-32-20)19-18(16)25-21(30-19)26-11-14-10-15(12-26)27(14)22(28)31-23(2,3)4/h6-9,13-15H,10-12H2,1-5H3.

What are the key properties of tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 456.57 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142395949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).