3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile

C27H26N6O2S — CID 67514520

About 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile

3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile (PubChem CID 67514520) has the molecular formula C27H26N6O2S and a molecular weight of 498.61 g/mol. Its IUPAC name is 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
• PubChem CID: 67514520
• Molecular Formula: C27H26N6O2S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.18
• IUPAC Name: 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile
• SMILES: Cc1csc(C2CCCN2C(=O)c2cc(C#N)cc(-c3nnc(C(C)(N)Cc4ccccc4)o3)c2)n1
• InChI: InChI=1S/C27H26N6O2S/c1-17-16-36-24(30-17)22-9-6-10-33(22)25(34)21-12-19(15-28)11-20(13-21)23-31-32-26(35-23)27(2,29)14-18-7-4-3-5-8-18/h3-5,7-8,11-13,16,22H,6,9-10,14,29H2,1-2H3
• InChIKey: VTKACCOBKDNSHY-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 121.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile?

The IUPAC name of 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile (CID 67514520) is 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile.

What is the SMILES notation for 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile?

The canonical SMILES for 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile is Cc1csc(C2CCCN2C(=O)c2cc(C#N)cc(-c3nnc(C(C)(N)Cc4ccccc4)o3)c2)n1.

What is the InChIKey of 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile?

The InChIKey is VTKACCOBKDNSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S/c1-17-16-36-24(30-17)22-9-6-10-33(22)25(34)21-12-19(15-28)11-20(13-21)23-31-32-26(35-23)27(2,29)14-18-7-4-3-5-8-18/h3-5,7-8,11-13,16,22H,6,9-10,14,29H2,1-2H3.

What are the key properties of 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile?

3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile has a molecular weight of 498.61 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-[2-(4-methyl-1,3-thiazol-2-yl)pyrrolidine-1-carbonyl]benzonitrile is sourced from PubChem (CID 67514520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).