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

C26H24Cl2N4O2 — CID 93158069

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

2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (PubChem CID 93158069) has the molecular formula C26H24Cl2N4O2 and a molecular weight of 495.41 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• PubChem CID: 93158069
• Molecular Formula: C26H24Cl2N4O2
• Molecular Weight: 495.41 g/mol
• Exact Mass: 494.13
• IUPAC Name: 2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide
• SMILES: C[C@H](c1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)Cc1nc(C(=O)NCc2cccnc2)co1
• InChI: InChI=1S/C26H24Cl2N4O2/c1-18(21-7-3-2-4-8-21)32(15-19-9-10-22(27)23(28)12-19)16-25-31-24(17-34-25)26(33)30-14-20-6-5-11-29-13-20/h2-13,17-18H,14-16H2,1H3,(H,30,33)/t18-/m1/s1
• InChIKey: UUPKPFLXPJBJKT-GOSISDBHSA-N
• XLogP: 6.07
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.41
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide (CID 93158069) is 2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is C[C@H](c1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)Cc1nc(C(=O)NCc2cccnc2)co1.

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

The InChIKey is UUPKPFLXPJBJKT-GOSISDBHSA-N. The full InChI is InChI=1S/C26H24Cl2N4O2/c1-18(21-7-3-2-4-8-21)32(15-19-9-10-22(27)23(28)12-19)16-25-31-24(17-34-25)26(33)30-14-20-6-5-11-29-13-20/h2-13,17-18H,14-16H2,1H3,(H,30,33)/t18-/m1/s1.

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

2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide has a molecular weight of 495.41 g/mol, XLogP of 6.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,4-dichlorophenyl)methyl-[(1R)-1-phenylethyl]amino]methyl]-N-(pyridin-3-ylmethyl)-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 93158069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).