tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

C24H25F5N4O5S — CID 142395925

About tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate

tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395925) has the molecular formula C24H25F5N4O5S and a molecular weight of 576.54 g/mol. Its IUPAC name is tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395925
• Molecular Formula: C24H25F5N4O5S
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.15
• IUPAC Name: tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: COC(c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1OC(F)(F)F)C(F)F
• InChI: InChI=1S/C24H25F5N4O5S/c1-23(2,3)38-22(34)33-11-7-12(33)10-32(9-11)21-31-15-16(36-21)14(20-30-5-6-39-20)8-13(18(35-4)19(25)26)17(15)37-24(27,28)29/h5-6,8,11-12,18-19H,7,9-10H2,1-4H3
• InChIKey: QKISNGRSLOWPBC-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 90.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The IUPAC name of tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395925) is tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COC(c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1OC(F)(F)F)C(F)F.

What is the InChIKey of tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The InChIKey is QKISNGRSLOWPBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N4O5S/c1-23(2,3)38-22(34)33-11-7-12(33)10-32(9-11)21-31-15-16(36-21)14(20-30-5-6-39-20)8-13(18(35-4)19(25)26)17(15)37-24(27,28)29/h5-6,8,11-12,18-19H,7,9-10H2,1-4H3.

What are the key properties of tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 576.54 g/mol, XLogP of 6.00, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142395925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).