N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

C23H24N3O2S+ — CID 11928129

About N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 11928129) has the molecular formula C23H24N3O2S+ and a molecular weight of 406.53 g/mol. Its IUPAC name is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
• PubChem CID: 11928129
• Molecular Formula: C23H24N3O2S+
• Molecular Weight: 406.53 g/mol
• Exact Mass: 406.16
• IUPAC Name: N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide
• SMILES: C[C@@H](NC(=O)C[NH+]1CCC[C@@H]1c1nc2ccccc2s1)c1cc2ccccc2o1
• InChI: InChI=1S/C23H23N3O2S/c1-15(20-13-16-7-2-4-10-19(16)28-20)24-22(27)14-26-12-6-9-18(26)23-25-17-8-3-5-11-21(17)29-23/h2-5,7-8,10-11,13,15,18H,6,9,12,14H2,1H3,(H,24,27)/p+1/t15-,18-/m1/s1
• InChIKey: XLCAGXRIGHCOHU-CRAIPNDOSA-O
• XLogP: 3.64
• TPSA: 59.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.53
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?

The IUPAC name of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide (CID 11928129) is N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide.

What is the SMILES notation for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?

The canonical SMILES for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is C[C@@H](NC(=O)C[NH+]1CCC[C@@H]1c1nc2ccccc2s1)c1cc2ccccc2o1.

What is the InChIKey of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?

The InChIKey is XLCAGXRIGHCOHU-CRAIPNDOSA-O. The full InChI is InChI=1S/C23H23N3O2S/c1-15(20-13-16-7-2-4-10-19(16)28-20)24-22(27)14-26-12-6-9-18(26)23-25-17-8-3-5-11-21(17)29-23/h2-5,7-8,10-11,13,15,18H,6,9,12,14H2,1H3,(H,24,27)/p+1/t15-,18-/m1/s1.

What are the key properties of N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide?

N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 406.53 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-2-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 11928129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).