N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide

C22H32N4O2S — CID 4122363

About N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide

N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide (PubChem CID 4122363) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide
• PubChem CID: 4122363
• Molecular Formula: C22H32N4O2S
• Molecular Weight: 416.59 g/mol
• Exact Mass: 416.22
• IUPAC Name: N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide
• SMILES: CCCCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccccc2)s1)C(C)C
• InChI: InChI=1S/C22H32N4O2S/c1-4-5-6-7-8-12-15-18(27)23-19(16(2)3)20(28)24-22-26-25-21(29-22)17-13-10-9-11-14-17/h9-11,13-14,16,19H,4-8,12,15H2,1-3H3,(H,23,27)(H,24,26,28)
• InChIKey: HBNTWDBHFPGMHT-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.59
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide (CID 4122363) is N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide.

What is the SMILES notation for N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide?

The canonical SMILES for N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide is CCCCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccccc2)s1)C(C)C.

What is the InChIKey of N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide?

The InChIKey is HBNTWDBHFPGMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-4-5-6-7-8-12-15-18(27)23-19(16(2)3)20(28)24-22-26-25-21(29-22)17-13-10-9-11-14-17/h9-11,13-14,16,19H,4-8,12,15H2,1-3H3,(H,23,27)(H,24,26,28).

What are the key properties of N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide?

N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide has a molecular weight of 416.59 g/mol, XLogP of 5.03, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]butan-2-yl]nonanamide is sourced from PubChem (CID 4122363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).