tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

C22H27N5O5S2 — CID 142396714

About tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 142396714) has the molecular formula C22H27N5O5S2 and a molecular weight of 505.62 g/mol. Its IUPAC name is tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• PubChem CID: 142396714
• Molecular Formula: C22H27N5O5S2
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.15
• IUPAC Name: tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3cc(S(N)(=O)=O)cc(-c4nccs4)c3o1)C2
• InChI: InChI=1S/C22H27N5O5S2/c1-22(2,3)32-21(28)27-13-5-4-6-14(27)12-26(11-13)20-25-17-10-15(34(23,29)30)9-16(18(17)31-20)19-24-7-8-33-19/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,29,30)
• InChIKey: ACRQFKZYQWOZGK-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 131.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The IUPAC name of tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate (CID 142396714) is tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate.

What is the SMILES notation for tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The canonical SMILES for tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2CCCC1CN(c1nc3cc(S(N)(=O)=O)cc(-c4nccs4)c3o1)C2.

What is the InChIKey of tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

The InChIKey is ACRQFKZYQWOZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O5S2/c1-22(2,3)32-21(28)27-13-5-4-6-14(27)12-26(11-13)20-25-17-10-15(34(23,29)30)9-16(18(17)31-20)19-24-7-8-33-19/h7-10,13-14H,4-6,11-12H2,1-3H3,(H2,23,29,30).

What are the key properties of tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate?

tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 505.62 g/mol, XLogP of 3.58, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[5-sulfamoyl-7-(1,3-thiazol-2-yl)-1,3-benzoxazol-2-yl]-3,9-diazabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 142396714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).