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

C21H30N4O2S — CID 5236860

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

N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide (PubChem CID 5236860) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide.

Molecular Properties

• Compound Name: N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide
• PubChem CID: 5236860
• Molecular Formula: C21H30N4O2S
• Molecular Weight: 402.56 g/mol
• Exact Mass: 402.21
• IUPAC Name: N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide
• SMILES: CCCCCCC(=O)NC(C(=O)Nc1nnc(-c2ccccc2)s1)C(C)CC
• InChI: InChI=1S/C21H30N4O2S/c1-4-6-7-11-14-17(26)22-18(15(3)5-2)19(27)23-21-25-24-20(28-21)16-12-9-8-10-13-16/h8-10,12-13,15,18H,4-7,11,14H2,1-3H3,(H,22,26)(H,23,25,27)
• InChIKey: IFJFZGVZZQAYAT-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 83.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.56
LogP ≤ 5	4.64
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]pentan-2-yl]heptanamide?

The IUPAC name of N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide (CID 5236860) is N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide.

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

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

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

The InChIKey is IFJFZGVZZQAYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-4-6-7-11-14-17(26)22-18(15(3)5-2)19(27)23-21-25-24-20(28-21)16-12-9-8-10-13-16/h8-10,12-13,15,18H,4-7,11,14H2,1-3H3,(H,22,26)(H,23,25,27).

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

N-[3-methyl-1-oxo-1-[(5-phenyl-1,3,4-thiadiazol-2-yl)amino]pentan-2-yl]heptanamide has a molecular weight of 402.56 g/mol, XLogP of 4.64, 11 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]pentan-2-yl]heptanamide is sourced from PubChem (CID 5236860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).