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

C25H27F3N4O5S — CID 142395716

About tert-butyl 3-[5-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142395716) has the molecular formula C25H27F3N4O5S and a molecular weight of 552.58 g/mol. Its IUPAC name is tert-butyl 3-[5-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142395716
• Molecular Formula: C25H27F3N4O5S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.17
• IUPAC Name: tert-butyl 3-[5-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: COC1(c2cc(-c3nccs3)c3oc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3c2OC(F)(F)F)CC1
• InChI: InChI=1S/C25H27F3N4O5S/c1-23(2,3)37-22(33)32-13-9-14(32)12-31(11-13)21-30-17-18(35-21)15(20-29-7-8-38-20)10-16(24(34-4)5-6-24)19(17)36-25(26,27)28/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3
• InChIKey: QGWKXHCFAJCLJQ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 90.16 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142395716) is tert-butyl 3-[5-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COC1(c2cc(-c3nccs3)c3oc(N4CC5CC(C4)N5C(=O)OC(C)(C)C)nc3c2OC(F)(F)F)CC1.

What is the InChIKey of tert-butyl 3-[5-(1-methoxycyclopropyl)-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 QGWKXHCFAJCLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O5S/c1-23(2,3)37-22(33)32-13-9-14(32)12-31(11-13)21-30-17-18(35-21)15(20-29-7-8-38-20)10-16(24(34-4)5-6-24)19(17)36-25(26,27)28/h7-8,10,13-14H,5-6,9,11-12H2,1-4H3.

What are the key properties of tert-butyl 3-[5-(1-methoxycyclopropyl)-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-(1-methoxycyclopropyl)-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 552.58 g/mol, XLogP of 5.68, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(1-methoxycyclopropyl)-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 142395716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).