ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate

C24H25F3N4O6S — CID 142395678

About ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate

ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate (PubChem CID 142395678) has the molecular formula C24H25F3N4O6S and a molecular weight of 554.55 g/mol. Its IUPAC name is ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
• PubChem CID: 142395678
• Molecular Formula: C24H25F3N4O6S
• Molecular Weight: 554.55 g/mol
• Exact Mass: 554.14
• IUPAC Name: ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate
• SMILES: CCOC(=O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1OC(F)(F)F
• InChI: InChI=1S/C24H25F3N4O6S/c1-5-34-20(32)15-9-14(19-28-6-7-38-19)17-16(18(15)36-24(25,26)27)29-21(35-17)30-10-12-8-13(11-30)31(12)22(33)37-23(2,3)4/h6-7,9,12-13H,5,8,10-11H2,1-4H3
• InChIKey: USANQNRXSCOZMZ-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 107.23 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.55
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?

The IUPAC name of ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate (CID 142395678) is ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?

The canonical SMILES for ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate is CCOC(=O)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1OC(F)(F)F.

What is the InChIKey of ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?

The InChIKey is USANQNRXSCOZMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O6S/c1-5-34-20(32)15-9-14(19-28-6-7-38-19)17-16(18(15)36-24(25,26)27)29-21(35-17)30-10-12-8-13(11-30)31(12)22(33)37-23(2,3)4/h6-7,9,12-13H,5,8,10-11H2,1-4H3.

What are the key properties of ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate?

ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate has a molecular weight of 554.55 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]-7-(1,3-thiazol-2-yl)-4-(trifluoromethoxy)-1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 142395678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).