tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C26H24F3N5O4S — CID 142396391

About tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396391) has the molecular formula C26H24F3N5O4S and a molecular weight of 559.57 g/mol. Its IUPAC name is tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396391
• Molecular Formula: C26H24F3N5O4S
• Molecular Weight: 559.57 g/mol
• Exact Mass: 559.15
• IUPAC Name: tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3cc(Oc4ccc(C(F)(F)F)cn4)cc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C26H24F3N5O4S/c1-25(2,3)38-24(35)34-15-8-16(34)13-33(12-15)23-32-19-10-17(9-18(21(19)37-23)22-30-6-7-39-22)36-20-5-4-14(11-31-20)26(27,28)29/h4-7,9-11,15-16H,8,12-13H2,1-3H3
• InChIKey: VMLHZBSGCXHURI-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 93.82 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396391) is tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3cc(Oc4ccc(C(F)(F)F)cn4)cc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is VMLHZBSGCXHURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N5O4S/c1-25(2,3)38-24(35)34-15-8-16(34)13-33(12-15)23-32-19-10-17(9-18(21(19)37-23)22-30-6-7-39-22)36-20-5-4-14(11-31-20)26(27,28)29/h4-7,9-11,15-16H,8,12-13H2,1-3H3.

What are the key properties of tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 559.57 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).