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

C24H24F3N5O4S — CID 142396047

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

tert-butyl 3-[5-[1-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396047) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is tert-butyl 3-[5-[1-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-[1-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396047
• Molecular Formula: C24H24F3N5O4S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.15
• IUPAC Name: tert-butyl 3-[5-[1-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CC1CN(c1nc3cc(C(OCC#N)C(F)(F)F)cc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C24H24F3N5O4S/c1-23(2,3)36-22(33)32-14-10-15(32)12-31(11-14)21-30-17-9-13(19(24(25,26)27)34-6-4-28)8-16(18(17)35-21)20-29-5-7-37-20/h5,7-9,14-15,19H,6,10-12H2,1-3H3
• InChIKey: OCWWRCCRLISVBA-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 104.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[5-[1-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396047) is tert-butyl 3-[5-[1-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-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-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[5-[1-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is CC(C)(C)OC(=O)N1C2CC1CN(c1nc3cc(C(OCC#N)C(F)(F)F)cc(-c4nccs4)c3o1)C2.

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

The InChIKey is OCWWRCCRLISVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c1-23(2,3)36-22(33)32-14-10-15(32)12-31(11-14)21-30-17-9-13(19(24(25,26)27)34-6-4-28)8-16(18(17)35-21)20-29-5-7-37-20/h5,7-9,14-15,19H,6,10-12H2,1-3H3.

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

tert-butyl 3-[5-[1-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 535.55 g/mol, XLogP of 5.29, 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-(cyanomethoxy)-2,2,2-trifluoroethyl]-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).