2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

C28H30N4O2 — CID 46001286

About 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46001286) has the molecular formula C28H30N4O2 and a molecular weight of 454.57 g/mol. Its IUPAC name is 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 46001286
• Molecular Formula: C28H30N4O2
• Molecular Weight: 454.57 g/mol
• Exact Mass: 454.24
• IUPAC Name: 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: CC(C)c1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NCc3cccnc3)co2)cc1
• InChI: InChI=1S/C28H30N4O2/c1-21(2)25-12-10-23(11-13-25)18-32(17-22-7-4-3-5-8-22)19-27-31-26(20-34-27)28(33)30-16-24-9-6-14-29-15-24/h3-15,20-21H,16-19H2,1-2H3,(H,30,33)
• InChIKey: UEUKHRKRPCQSOR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46001286) is 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is CC(C)c1ccc(CN(Cc2ccccc2)Cc2nc(C(=O)NCc3cccnc3)co2)cc1.

What is the InChIKey of 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?

The InChIKey is UEUKHRKRPCQSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4O2/c1-21(2)25-12-10-23(11-13-25)18-32(17-22-7-4-3-5-8-22)19-27-31-26(20-34-27)28(33)30-16-24-9-6-14-29-15-24/h3-15,20-21H,16-19H2,1-2H3,(H,30,33).

What are the key properties of 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide?

2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 454.57 g/mol, XLogP of 5.33, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[benzyl-[(4-propan-2-ylphenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46001286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).