N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide

C22H23N5OS — CID 135319479

About N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide

N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 135319479) has the molecular formula C22H23N5OS and a molecular weight of 405.53 g/mol. Its IUPAC name is N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 135319479
• Molecular Formula: C22H23N5OS
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.16
• IUPAC Name: N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide
• SMILES: CC(C)(C#N)c1cnc2nc(N3CCCC3C(=O)NCc3ccccc3)sc2c1
• InChI: InChI=1S/C22H23N5OS/c1-22(2,14-23)16-11-18-19(24-13-16)26-21(29-18)27-10-6-9-17(27)20(28)25-12-15-7-4-3-5-8-15/h3-5,7-8,11,13,17H,6,9-10,12H2,1-2H3,(H,25,28)
• InChIKey: ZPJILMHCXKOCHJ-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 81.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide (CID 135319479) is N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide is CC(C)(C#N)c1cnc2nc(N3CCCC3C(=O)NCc3ccccc3)sc2c1.

What is the InChIKey of N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is ZPJILMHCXKOCHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5OS/c1-22(2,14-23)16-11-18-19(24-13-16)26-21(29-18)27-10-6-9-17(27)20(28)25-12-15-7-4-3-5-8-15/h3-5,7-8,11,13,17H,6,9-10,12H2,1-2H3,(H,25,28).

What are the key properties of N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide?

N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 405.53 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-1-[6-(2-cyanopropan-2-yl)-[1,3]thiazolo[4,5-b]pyridin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 135319479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).