3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

C27H33N3O5S — CID 155574211

About 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide

3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 155574211) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

Molecular Properties

• Compound Name: 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
• PubChem CID: 155574211
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
• SMILES: COc1ccc2nc(CN3C4CCCC3CC(NC(=O)c3cc(OC)c(OC)c(OC)c3)C4)sc2c1
• InChI: InChI=1S/C27H33N3O5S/c1-32-20-8-9-21-24(14-20)36-25(29-21)15-30-18-6-5-7-19(30)13-17(12-18)28-27(31)16-10-22(33-2)26(35-4)23(11-16)34-3/h8-11,14,17-19H,5-7,12-13,15H2,1-4H3,(H,28,31)
• InChIKey: HHAWYFMUTXZAAB-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 82.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?

The IUPAC name of 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 155574211) is 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide.

What is the SMILES notation for 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?

The canonical SMILES for 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is COc1ccc2nc(CN3C4CCCC3CC(NC(=O)c3cc(OC)c(OC)c(OC)c3)C4)sc2c1.

What is the InChIKey of 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?

The InChIKey is HHAWYFMUTXZAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-32-20-8-9-21-24(14-20)36-25(29-21)15-30-18-6-5-7-19(30)13-17(12-18)28-27(31)16-10-22(33-2)26(35-4)23(11-16)34-3/h8-11,14,17-19H,5-7,12-13,15H2,1-4H3,(H,28,31).

What are the key properties of 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide?

3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide has a molecular weight of 511.64 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-trimethoxy-N-[9-[(6-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 155574211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).