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

C27H33N3O5S — CID 155574313

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

3,4,5-trimethoxy-N-[9-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (PubChem CID 155574313) has the molecular formula C27H33N3O5S and a molecular weight of 511.64 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[9-[(4-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-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
• PubChem CID: 155574313
• Molecular Formula: C27H33N3O5S
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.21
• IUPAC Name: 3,4,5-trimethoxy-N-[9-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide
• SMILES: COc1cc(C(=O)NC2CC3CCCC(C2)N3Cc2nc3c(OC)cccc3s2)cc(OC)c1OC
• InChI: InChI=1S/C27H33N3O5S/c1-32-20-9-6-10-23-25(20)29-24(36-23)15-30-18-7-5-8-19(30)14-17(13-18)28-27(31)16-11-21(33-2)26(35-4)22(12-16)34-3/h6,9-12,17-19H,5,7-8,13-15H2,1-4H3,(H,28,31)
• InChIKey: DAFZGCMXOSWKOV-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-[(4-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-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide (CID 155574313) is 3,4,5-trimethoxy-N-[9-[(4-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-[(4-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-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is COc1cc(C(=O)NC2CC3CCCC(C2)N3Cc2nc3c(OC)cccc3s2)cc(OC)c1OC.

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

The InChIKey is DAFZGCMXOSWKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O5S/c1-32-20-9-6-10-23-25(20)29-24(36-23)15-30-18-7-5-8-19(30)14-17(13-18)28-27(31)16-11-21(33-2)26(35-4)22(12-16)34-3/h6,9-12,17-19H,5,7-8,13-15H2,1-4H3,(H,28,31).

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

3,4,5-trimethoxy-N-[9-[(4-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-[(4-methoxy-1,3-benzothiazol-2-yl)methyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzamide is sourced from PubChem (CID 155574313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).