N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide

C23H33FN4O2S — CID 5033038

About N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide

N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide (PubChem CID 5033038) has the molecular formula C23H33FN4O2S and a molecular weight of 448.61 g/mol. Its IUPAC name is N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide.

Molecular Properties

• Compound Name: N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide
• PubChem CID: 5033038
• Molecular Formula: C23H33FN4O2S
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.23
• IUPAC Name: N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide
• SMILES: CCCCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccc(F)cc2)s1)C(C)CC
• InChI: InChI=1S/C23H33FN4O2S/c1-4-6-7-8-9-10-11-19(29)25-20(16(3)5-2)21(30)26-23-28-27-22(31-23)17-12-14-18(24)15-13-17/h12-16,20H,4-11H2,1-3H3,(H,25,29)(H,26,28,30)
• InChIKey: JURCYFFINYQXOG-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.56
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-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide?

The IUPAC name of N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide (CID 5033038) is N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide.

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

The canonical SMILES for N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide is CCCCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccc(F)cc2)s1)C(C)CC.

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

The InChIKey is JURCYFFINYQXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O2S/c1-4-6-7-8-9-10-11-19(29)25-20(16(3)5-2)21(30)26-23-28-27-22(31-23)17-12-14-18(24)15-13-17/h12-16,20H,4-11H2,1-3H3,(H,25,29)(H,26,28,30).

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

N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide has a molecular weight of 448.61 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]amino]-3-methyl-1-oxopentan-2-yl]nonanamide is sourced from PubChem (CID 5033038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).