2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide

C28H25Cl2N3O4 — CID 98436168

About 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide

2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide (PubChem CID 98436168) has the molecular formula C28H25Cl2N3O4 and a molecular weight of 538.43 g/mol. Its IUPAC name is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 98436168
• Molecular Formula: C28H25Cl2N3O4
• Molecular Weight: 538.43 g/mol
• Exact Mass: 537.12
• IUPAC Name: 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide
• SMILES: C[C@H](NC(=O)c1coc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(Cl)cc2Cl)n1)c1ccccc1
• InChI: InChI=1S/C28H25Cl2N3O4/c1-18(20-5-3-2-4-6-20)31-28(34)24-16-35-27(32-24)15-33(14-21-8-9-22(29)12-23(21)30)13-19-7-10-25-26(11-19)37-17-36-25/h2-12,16,18H,13-15,17H2,1H3,(H,31,34)/t18-/m0/s1
• InChIKey: HANIGLLZRUPZIM-SFHVURJKSA-N
• XLogP: 6.40
• TPSA: 76.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide (CID 98436168) is 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide is C[C@H](NC(=O)c1coc(CN(Cc2ccc3c(c2)OCO3)Cc2ccc(Cl)cc2Cl)n1)c1ccccc1.

What is the InChIKey of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?

The InChIKey is HANIGLLZRUPZIM-SFHVURJKSA-N. The full InChI is InChI=1S/C28H25Cl2N3O4/c1-18(20-5-3-2-4-6-20)31-28(34)24-16-35-27(32-24)15-33(14-21-8-9-22(29)12-23(21)30)13-19-7-10-25-26(11-19)37-17-36-25/h2-12,16,18H,13-15,17H2,1H3,(H,31,34)/t18-/m0/s1.

What are the key properties of 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide?

2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 538.43 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1,3-benzodioxol-5-ylmethyl-[(2,4-dichlorophenyl)methyl]amino]methyl]-N-[(1S)-1-phenylethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 98436168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).