N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide

C23H26N6O3S — CID 50925386

About N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide

N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (PubChem CID 50925386) has the molecular formula C23H26N6O3S and a molecular weight of 466.57 g/mol. Its IUPAC name is N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
• PubChem CID: 50925386
• Molecular Formula: C23H26N6O3S
• Molecular Weight: 466.57 g/mol
• Exact Mass: 466.18
• IUPAC Name: N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide
• SMILES: CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1
• InChI: InChI=1S/C23H26N6O3S/c1-15(2)13-18(23(31)29(5)27(3)14-24)28(4)22(30)17-10-8-16(9-11-17)20-25-21(32-26-20)19-7-6-12-33-19/h6-12,15,18H,13H2,1-5H3/t18-/m0/s1
• InChIKey: VQKRNTTUZDCHOZ-SFHVURJKSA-N
• XLogP: 3.74
• TPSA: 106.57 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.57
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?

The IUPAC name of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide (CID 50925386) is N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide.

What is the SMILES notation for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?

The canonical SMILES for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is CC(C)C[C@@H](C(=O)N(C)N(C)C#N)N(C)C(=O)c1ccc(-c2noc(-c3cccs3)n2)cc1.

What is the InChIKey of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?

The InChIKey is VQKRNTTUZDCHOZ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H26N6O3S/c1-15(2)13-18(23(31)29(5)27(3)14-24)28(4)22(30)17-10-8-16(9-11-17)20-25-21(32-26-20)19-7-6-12-33-19/h6-12,15,18H,13H2,1-5H3/t18-/m0/s1.

What are the key properties of N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide?

N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide has a molecular weight of 466.57 g/mol, XLogP of 3.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-4-methyl-1-oxopentan-2-yl]-N-methyl-4-(5-thiophen-2-yl-1,2,4-oxadiazol-3-yl)benzamide is sourced from PubChem (CID 50925386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).