1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide

C21H22N4O3S — CID 154571378

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide

1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide (PubChem CID 154571378) has the molecular formula C21H22N4O3S and a molecular weight of 410.50 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
• PubChem CID: 154571378
• Molecular Formula: C21H22N4O3S
• Molecular Weight: 410.50 g/mol
• Exact Mass: 410.14
• IUPAC Name: 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide
• SMILES: CCOc1ccc2nc(N3CC(C(=O)NCCc4cccnc4)CC3=O)sc2c1
• InChI: InChI=1S/C21H22N4O3S/c1-2-28-16-5-6-17-18(11-16)29-21(24-17)25-13-15(10-19(25)26)20(27)23-9-7-14-4-3-8-22-12-14/h3-6,8,11-12,15H,2,7,9-10,13H2,1H3,(H,23,27)
• InChIKey: XSDLHJRTEUKHAQ-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	410.50
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide?

The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide (CID 154571378) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide?

The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide is CCOc1ccc2nc(N3CC(C(=O)NCCc4cccnc4)CC3=O)sc2c1.

What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide?

The InChIKey is XSDLHJRTEUKHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3S/c1-2-28-16-5-6-17-18(11-16)29-21(24-17)25-13-15(10-19(25)26)20(27)23-9-7-14-4-3-8-22-12-14/h3-6,8,11-12,15H,2,7,9-10,13H2,1H3,(H,23,27).

What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide?

1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide has a molecular weight of 410.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-5-oxo-N-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 154571378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).