3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide

C21H20N4O4 — CID 95092424

About 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide

3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 95092424) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide
• PubChem CID: 95092424
• Molecular Formula: C21H20N4O4
• Molecular Weight: 392.42 g/mol
• Exact Mass: 392.15
• IUPAC Name: 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide
• SMILES: Cc1ccc2oc(=O)n(Cc3noc(C(=O)NC[C@@H](C)c4ccccc4)n3)c2c1
• InChI: InChI=1S/C21H20N4O4/c1-13-8-9-17-16(10-13)25(21(27)28-17)12-18-23-20(29-24-18)19(26)22-11-14(2)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,22,26)/t14-/m1/s1
• InChIKey: VTJXANQFCSNKTN-CQSZACIVSA-N
• XLogP: 2.87
• TPSA: 103.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.42
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide?

The IUPAC name of 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide (CID 95092424) is 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide.

What is the SMILES notation for 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide?

The canonical SMILES for 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide is Cc1ccc2oc(=O)n(Cc3noc(C(=O)NC[C@@H](C)c4ccccc4)n3)c2c1.

What is the InChIKey of 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide?

The InChIKey is VTJXANQFCSNKTN-CQSZACIVSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-13-8-9-17-16(10-13)25(21(27)28-17)12-18-23-20(29-24-18)19(26)22-11-14(2)15-6-4-3-5-7-15/h3-10,14H,11-12H2,1-2H3,(H,22,26)/t14-/m1/s1.

What are the key properties of 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide?

3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 392.42 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5-methyl-2-oxo-1,3-benzoxazol-3-yl)methyl]-N-[(2S)-2-phenylpropyl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 95092424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).