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

C25H22Cl2N4O2 — CID 46002445

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

2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 46002445) has the molecular formula C25H22Cl2N4O2 and a molecular weight of 481.38 g/mol. Its IUPAC name is 2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 46002445
• Molecular Formula: C25H22Cl2N4O2
• Molecular Weight: 481.38 g/mol
• Exact Mass: 480.11
• IUPAC Name: 2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: O=C(NCc1cccnc1)c1coc(CN(Cc2ccccc2)Cc2cccc(Cl)c2Cl)n1
• InChI: InChI=1S/C25H22Cl2N4O2/c26-21-10-4-9-20(24(21)27)15-31(14-18-6-2-1-3-7-18)16-23-30-22(17-33-23)25(32)29-13-19-8-5-11-28-12-19/h1-12,17H,13-16H2,(H,29,32)
• InChIKey: NWGVPWRHIFGRCX-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.38
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 46002445) is 2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is O=C(NCc1cccnc1)c1coc(CN(Cc2ccccc2)Cc2cccc(Cl)c2Cl)n1.

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

The InChIKey is NWGVPWRHIFGRCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O2/c26-21-10-4-9-20(24(21)27)15-31(14-18-6-2-1-3-7-18)16-23-30-22(17-33-23)25(32)29-13-19-8-5-11-28-12-19/h1-12,17H,13-16H2,(H,29,32).

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

2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 481.38 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[benzyl-[(2,3-dichlorophenyl)methyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 46002445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).