2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

C27H28N4O3 — CID 93157177

About 2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide

2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 93157177) has the molecular formula C27H28N4O3 and a molecular weight of 456.55 g/mol. Its IUPAC name is 2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 93157177
• Molecular Formula: C27H28N4O3
• Molecular Weight: 456.55 g/mol
• Exact Mass: 456.22
• IUPAC Name: 2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: COc1cccc(CN(Cc2nc(C(=O)NCc3cccnc3)co2)[C@H](C)c2ccccc2)c1
• InChI: InChI=1S/C27H28N4O3/c1-20(23-10-4-3-5-11-23)31(17-21-8-6-12-24(14-21)33-2)18-26-30-25(19-34-26)27(32)29-16-22-9-7-13-28-15-22/h3-15,19-20H,16-18H2,1-2H3,(H,29,32)/t20-/m1/s1
• InChIKey: OLXPGWNNFOAQLJ-HXUWFJFHSA-N
• XLogP: 4.77
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.55
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 93157177) is 2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is COc1cccc(CN(Cc2nc(C(=O)NCc3cccnc3)co2)[C@H](C)c2ccccc2)c1.

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

The InChIKey is OLXPGWNNFOAQLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-20(23-10-4-3-5-11-23)31(17-21-8-6-12-24(14-21)33-2)18-26-30-25(19-34-26)27(32)29-16-22-9-7-13-28-15-22/h3-15,19-20H,16-18H2,1-2H3,(H,29,32)/t20-/m1/s1.

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

2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 456.55 g/mol, XLogP of 4.77, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-methoxyphenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93157177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).