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

C24H27F3N4O4S — CID 142396029

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

tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (PubChem CID 142396029) has the molecular formula C24H27F3N4O4S and a molecular weight of 524.57 g/mol. Its IUPAC name is tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• PubChem CID: 142396029
• Molecular Formula: C24H27F3N4O4S
• Molecular Weight: 524.57 g/mol
• Exact Mass: 524.17
• IUPAC Name: tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
• SMILES: COC(C)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1C(F)(F)F
• InChI: InChI=1S/C24H27F3N4O4S/c1-12(33-5)15-9-16(20-28-6-7-36-20)19-18(17(15)24(25,26)27)29-21(34-19)30-10-13-8-14(11-30)31(13)22(32)35-23(2,3)4/h6-7,9,12-14H,8,10-11H2,1-5H3
• InChIKey: IORBCDXYJYIIOZ-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 80.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.57
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate (CID 142396029) is tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-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-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate?

The canonical SMILES for tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is COC(C)c1cc(-c2nccs2)c2oc(N3CC4CC(C3)N4C(=O)OC(C)(C)C)nc2c1C(F)(F)F.

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

The InChIKey is IORBCDXYJYIIOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4S/c1-12(33-5)15-9-16(20-28-6-7-36-20)19-18(17(15)24(25,26)27)29-21(34-19)30-10-13-8-14(11-30)31(13)22(32)35-23(2,3)4/h6-7,9,12-14H,8,10-11H2,1-5H3.

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

tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate has a molecular weight of 524.57 g/mol, XLogP of 5.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(1-methoxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate is sourced from PubChem (CID 142396029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).