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

C32H30N4O3 — CID 93156723

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

2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 93156723) has the molecular formula C32H30N4O3 and a molecular weight of 518.62 g/mol. Its IUPAC name is 2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 93156723
• Molecular Formula: C32H30N4O3
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.23
• IUPAC Name: 2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: C[C@@H](c1ccccc1)N(Cc1cccc(Oc2ccccc2)c1)Cc1nc(C(=O)NCc2cccnc2)co1
• InChI: InChI=1S/C32H30N4O3/c1-24(27-12-4-2-5-13-27)36(21-25-10-8-16-29(18-25)39-28-14-6-3-7-15-28)22-31-35-30(23-38-31)32(37)34-20-26-11-9-17-33-19-26/h2-19,23-24H,20-22H2,1H3,(H,34,37)/t24-/m0/s1
• InChIKey: PYLLYKGKUAPYIN-DEOSSOPVSA-N
• XLogP: 6.56
• TPSA: 80.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 93156723) is 2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is C[C@@H](c1ccccc1)N(Cc1cccc(Oc2ccccc2)c1)Cc1nc(C(=O)NCc2cccnc2)co1.

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

The InChIKey is PYLLYKGKUAPYIN-DEOSSOPVSA-N. The full InChI is InChI=1S/C32H30N4O3/c1-24(27-12-4-2-5-13-27)36(21-25-10-8-16-29(18-25)39-28-14-6-3-7-15-28)22-31-35-30(23-38-31)32(37)34-20-26-11-9-17-33-19-26/h2-19,23-24H,20-22H2,1H3,(H,34,37)/t24-/m0/s1.

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

2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 518.62 g/mol, XLogP of 6.56, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-phenoxyphenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93156723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).