5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide

C22H22N4O2S — CID 108770953

About 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide

5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (PubChem CID 108770953) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
• PubChem CID: 108770953
• Molecular Formula: C22H22N4O2S
• Molecular Weight: 406.51 g/mol
• Exact Mass: 406.15
• IUPAC Name: 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide
• SMILES: CC(c1ccccc1)N1CC(C(=O)NCc2csc(-c3cccnc3)n2)CC1=O
• InChI: InChI=1S/C22H22N4O2S/c1-15(16-6-3-2-4-7-16)26-13-18(10-20(26)27)21(28)24-12-19-14-29-22(25-19)17-8-5-9-23-11-17/h2-9,11,14-15,18H,10,12-13H2,1H3,(H,24,28)
• InChIKey: WRPIJKPCDFVVSX-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 75.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.51
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?

The IUPAC name of 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide (CID 108770953) is 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide.

What is the SMILES notation for 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?

The canonical SMILES for 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is CC(c1ccccc1)N1CC(C(=O)NCc2csc(-c3cccnc3)n2)CC1=O.

What is the InChIKey of 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?

The InChIKey is WRPIJKPCDFVVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-15(16-6-3-2-4-7-16)26-13-18(10-20(26)27)21(28)24-12-19-14-29-22(25-19)17-8-5-9-23-11-17/h2-9,11,14-15,18H,10,12-13H2,1H3,(H,24,28).

What are the key properties of 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide?

5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide has a molecular weight of 406.51 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-oxo-1-(1-phenylethyl)-N-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 108770953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).