N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide

C24H31FN6O4S — CID 58714475

About N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide

N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide (PubChem CID 58714475) has the molecular formula C24H31FN6O4S and a molecular weight of 518.62 g/mol. Its IUPAC name is N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide.

Molecular Properties

• Compound Name: N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide
• PubChem CID: 58714475
• Molecular Formula: C24H31FN6O4S
• Molecular Weight: 518.62 g/mol
• Exact Mass: 518.21
• IUPAC Name: N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide
• SMILES: CC(C)(CF)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3noc([C@@H](N)CCCCN)n3)cc2)c1
• InChI: InChI=1S/C24H31FN6O4S/c1-24(2,15-25)23(32)28-17-6-5-7-18(14-17)31-36(33,34)19-11-9-16(10-12-19)21-29-22(35-30-21)20(27)8-3-4-13-26/h5-7,9-12,14,20,31H,3-4,8,13,15,26-27H2,1-2H3,(H,28,32)/t20-/m0/s1
• InChIKey: DCFZTDSMZMRKDL-FQEVSTJZSA-N
• XLogP: 3.60
• TPSA: 166.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.62
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide?

The IUPAC name of N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide (CID 58714475) is N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide.

What is the SMILES notation for N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide?

The canonical SMILES for N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide is CC(C)(CF)C(=O)Nc1cccc(NS(=O)(=O)c2ccc(-c3noc([C@@H](N)CCCCN)n3)cc2)c1.

What is the InChIKey of N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide?

The InChIKey is DCFZTDSMZMRKDL-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H31FN6O4S/c1-24(2,15-25)23(32)28-17-6-5-7-18(14-17)31-36(33,34)19-11-9-16(10-12-19)21-29-22(35-30-21)20(27)8-3-4-13-26/h5-7,9-12,14,20,31H,3-4,8,13,15,26-27H2,1-2H3,(H,28,32)/t20-/m0/s1.

What are the key properties of N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide?

N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide has a molecular weight of 518.62 g/mol, XLogP of 3.60, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[5-[(1S)-1,5-diaminopentyl]-1,2,4-oxadiazol-3-yl]phenyl]sulfonylamino]phenyl]-3-fluoro-2,2-dimethylpropanamide is sourced from PubChem (CID 58714475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).