3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide

C31H33N5O2 — CID 70820007

About 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide

3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide (PubChem CID 70820007) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide.

Molecular Properties

• Compound Name: 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide
• PubChem CID: 70820007
• Molecular Formula: C31H33N5O2
• Molecular Weight: 507.64 g/mol
• Exact Mass: 507.26
• IUPAC Name: 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide
• SMILES: CCCN(CCC)C(=O)c1cc(-c2nnc(C(C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1
• InChI: InChI=1S/C31H33N5O2/c1-4-15-36(16-5-2)29(37)26-18-24(27-14-10-9-13-23(27)21-32)17-25(19-26)28-34-35-30(38-28)31(3,33)20-22-11-7-6-8-12-22/h6-14,17-19H,4-5,15-16,20,33H2,1-3H3
• InChIKey: YRLHVYUIWYBUMH-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 109.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.64
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-cyanophenyl)-N,N-dipropylbenzamide?

The IUPAC name of 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide (CID 70820007) is 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide.

What is the SMILES notation for 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide?

The canonical SMILES for 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cc(-c2nnc(C(C)(N)Cc3ccccc3)o2)cc(-c2ccccc2C#N)c1.

What is the InChIKey of 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide?

The InChIKey is YRLHVYUIWYBUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-4-15-36(16-5-2)29(37)26-18-24(27-14-10-9-13-23(27)21-32)17-25(19-26)28-34-35-30(38-28)31(3,33)20-22-11-7-6-8-12-22/h6-14,17-19H,4-5,15-16,20,33H2,1-3H3.

What are the key properties of 3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide?

3-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-5-(2-cyanophenyl)-N,N-dipropylbenzamide has a molecular weight of 507.64 g/mol, XLogP of 5.95, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-cyanophenyl)-N,N-dipropylbenzamide is sourced from PubChem (CID 70820007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).