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

C24H28F2N4O4S — CID 142396062

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

tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 142396062) has the molecular formula C24H28F2N4O4S and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-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-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 142396062
• Molecular Formula: C24H28F2N4O4S
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.18
• IUPAC Name: tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: COC(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc2c1)C(F)F
• InChI: InChI=1S/C24H28F2N4O4S/c1-24(2,3)34-23(31)30-14-5-6-15(30)12-29(11-14)22-28-17-10-13(18(32-4)20(25)26)9-16(19(17)33-22)21-27-7-8-35-21/h7-10,14-15,18,20H,5-6,11-12H2,1-4H3
• InChIKey: GKYGCZBOIFDPRR-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 80.93 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-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-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 142396062) is tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-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-methoxyethyl)-7-(1,3-thiazol-2-yl)-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-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is COC(c1cc(-c2nccs2)c2oc(N3CC4CCC(C3)N4C(=O)OC(C)(C)C)nc2c1)C(F)F.

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

The InChIKey is GKYGCZBOIFDPRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F2N4O4S/c1-24(2,3)34-23(31)30-14-5-6-15(30)12-29(11-14)22-28-17-10-13(18(32-4)20(25)26)9-16(19(17)33-22)21-27-7-8-35-21/h7-10,14-15,18,20H,5-6,11-12H2,1-4H3.

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

tert-butyl 3-[5-(2,2-difluoro-1-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 5.49, 5 rotatable bonds, 0 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-methoxyethyl)-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 142396062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).