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

C23H24F2N4O5S — CID 142395768

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

tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395768) has the molecular formula C23H24F2N4O5S and a molecular weight of 506.53 g/mol. Its IUPAC name is tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395768
• Molecular Formula: C23H24F2N4O5S
• Molecular Weight: 506.53 g/mol
• Exact Mass: 506.14
• IUPAC Name: tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(=O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12
• InChI: InChI=1S/C23H24F2N4O5S/c1-12(30)23(24,25)33-17-6-5-15(16-10-35-11-26-16)19-18(17)27-20(32-19)28-8-13-7-14(9-28)29(13)21(31)34-22(2,3)4/h5-6,10-11,13-14H,7-9H2,1-4H3
• InChIKey: VIJXWFCNDYJZPC-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 98.00 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.53
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395768) is tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-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-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(=O)C(F)(F)Oc1ccc(-c2cscn2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc12.

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

The InChIKey is VIJXWFCNDYJZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5S/c1-12(30)23(24,25)33-17-6-5-15(16-10-35-11-26-16)19-18(17)27-20(32-19)28-8-13-7-14(9-28)29(13)21(31)34-22(2,3)4/h5-6,10-11,13-14H,7-9H2,1-4H3.

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

tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 506.53 g/mol, XLogP of 4.71, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-(1,1-difluoro-2-oxopropoxy)-7-(1,3-thiazol-4-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142395768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).