2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

C26H28FN3O4S — CID 134131232

About 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide

2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (PubChem CID 134131232) has the molecular formula C26H28FN3O4S and a molecular weight of 497.59 g/mol. Its IUPAC name is 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
• PubChem CID: 134131232
• Molecular Formula: C26H28FN3O4S
• Molecular Weight: 497.59 g/mol
• Exact Mass: 497.18
• IUPAC Name: 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
• SMILES: COc1cc2c(cc1OC)C(=O)C(CC1CCN(CC(=O)Nc3nc4ccc(F)cc4s3)CC1)C2
• InChI: InChI=1S/C26H28FN3O4S/c1-33-21-11-16-10-17(25(32)19(16)13-22(21)34-2)9-15-5-7-30(8-6-15)14-24(31)29-26-28-20-4-3-18(27)12-23(20)35-26/h3-4,11-13,15,17H,5-10,14H2,1-2H3,(H,28,29,31)
• InChIKey: JHRBCWJZROBBAC-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.59
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The IUPAC name of 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide (CID 134131232) is 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide.

What is the SMILES notation for 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The canonical SMILES for 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is COc1cc2c(cc1OC)C(=O)C(CC1CCN(CC(=O)Nc3nc4ccc(F)cc4s3)CC1)C2.

What is the InChIKey of 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

The InChIKey is JHRBCWJZROBBAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O4S/c1-33-21-11-16-10-17(25(32)19(16)13-22(21)34-2)9-15-5-7-30(8-6-15)14-24(31)29-26-28-20-4-3-18(27)12-23(20)35-26/h3-4,11-13,15,17H,5-10,14H2,1-2H3,(H,28,29,31).

What are the key properties of 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide?

2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide has a molecular weight of 497.59 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(5,6-dimethoxy-3-oxo-1,2-dihydroinden-2-yl)methyl]piperidin-1-yl]-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 134131232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).