4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide

C33H39FN4O4S — CID 142850972

About 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide

4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 142850972) has the molecular formula C33H39FN4O4S and a molecular weight of 606.76 g/mol. Its IUPAC name is 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 142850972
• Molecular Formula: C33H39FN4O4S
• Molecular Weight: 606.76 g/mol
• Exact Mass: 606.27
• IUPAC Name: 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(C(=O)c2cncc(-c3cccs3)c2)CC(=O)C1F
• InChI: InChI=1S/C33H39FN4O4S/c1-21(2)16-26(36-30(40)22-9-11-25(12-10-22)33(3,4)5)32(42)38-14-7-13-37(20-27(39)29(38)34)31(41)24-17-23(18-35-19-24)28-8-6-15-43-28/h6,8-12,15,17-19,21,26,29H,7,13-14,16,20H2,1-5H3,(H,36,40)
• InChIKey: KWTJUWKFOASCNL-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 99.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.76
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide (CID 142850972) is 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide is CC(C)CC(NC(=O)c1ccc(C(C)(C)C)cc1)C(=O)N1CCCN(C(=O)c2cncc(-c3cccs3)c2)CC(=O)C1F.

What is the InChIKey of 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is KWTJUWKFOASCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O4S/c1-21(2)16-26(36-30(40)22-9-11-25(12-10-22)33(3,4)5)32(42)38-14-7-13-37(20-27(39)29(38)34)31(41)24-17-23(18-35-19-24)28-8-6-15-43-28/h6,8-12,15,17-19,21,26,29H,7,13-14,16,20H2,1-5H3,(H,36,40).

What are the key properties of 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide?

4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 606.76 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[1-[2-fluoro-3-oxo-5-(5-thiophen-2-ylpyridine-3-carbonyl)-1,5-diazocan-1-yl]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 142850972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).