tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C24H25F5N4O4S — CID 142396102

About tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142396102) has the molecular formula C24H25F5N4O4S and a molecular weight of 560.55 g/mol. Its IUPAC name is tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 142396102
• Molecular Formula: C24H25F5N4O4S
• Molecular Weight: 560.55 g/mol
• Exact Mass: 560.15
• IUPAC Name: tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(C(F)(F)F)c(C(O)C(F)F)cc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C24H25F5N4O4S/c1-23(2,3)37-22(35)33-11-4-5-12(33)10-32(9-11)21-31-16-15(24(27,28)29)13(17(34)19(25)26)8-14(18(16)36-21)20-30-6-7-38-20/h6-8,11-12,17,19,34H,4-5,9-10H2,1-3H3
• InChIKey: CMHWJPOWVJCGLN-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 91.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.55
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142396102) is tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc3c(C(F)(F)F)c(C(O)C(F)F)cc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is CMHWJPOWVJCGLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F5N4O4S/c1-23(2,3)37-22(35)33-11-4-5-12(33)10-32(9-11)21-31-16-15(24(27,28)29)13(17(34)19(25)26)8-14(18(16)36-21)20-30-6-7-38-20/h6-8,11-12,17,19,34H,4-5,9-10H2,1-3H3.

What are the key properties of tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 560.55 g/mol, XLogP of 5.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-(2,2-difluoro-1-hydroxyethyl)-7-(1,3-thiazol-2-yl)-4-(trifluoromethyl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142396102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).