2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

C25H27Cl2N3O3 — CID 129423495

About 2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide

2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (PubChem CID 129423495) has the molecular formula C25H27Cl2N3O3 and a molecular weight of 488.42 g/mol. Its IUPAC name is 2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 129423495
• Molecular Formula: C25H27Cl2N3O3
• Molecular Weight: 488.42 g/mol
• Exact Mass: 487.14
• IUPAC Name: 2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide
• SMILES: C[C@@H](c1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)Cc1nc(C(=O)NC[C@H]2CCCO2)co1
• InChI: InChI=1S/C25H27Cl2N3O3/c1-17(19-6-3-2-4-7-19)30(14-18-9-10-21(26)22(27)12-18)15-24-29-23(16-33-24)25(31)28-13-20-8-5-11-32-20/h2-4,6-7,9-10,12,16-17,20H,5,8,11,13-15H2,1H3,(H,28,31)/t17-,20+/m0/s1
• InChIKey: ZSHVPXPKVVTZTD-FXAWDEMLSA-N
• XLogP: 5.65
• TPSA: 67.60 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	488.42
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide (CID 129423495) is 2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide.

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

The canonical SMILES for 2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is C[C@@H](c1ccccc1)N(Cc1ccc(Cl)c(Cl)c1)Cc1nc(C(=O)NC[C@H]2CCCO2)co1.

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

The InChIKey is ZSHVPXPKVVTZTD-FXAWDEMLSA-N. The full InChI is InChI=1S/C25H27Cl2N3O3/c1-17(19-6-3-2-4-7-19)30(14-18-9-10-21(26)22(27)12-18)15-24-29-23(16-33-24)25(31)28-13-20-8-5-11-32-20/h2-4,6-7,9-10,12,16-17,20H,5,8,11,13-15H2,1H3,(H,28,31)/t17-,20+/m0/s1.

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

2-[[(3,4-dichlorophenyl)methyl-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide has a molecular weight of 488.42 g/mol, XLogP of 5.65, 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-[(1S)-1-phenylethyl]amino]methyl]-N-[[(2R)-oxolan-2-yl]methyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 129423495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).