N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide

C21H32N4O2S — CID 5029391

About N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide

N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide (PubChem CID 5029391) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide.

Molecular Properties

• Compound Name: N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
• PubChem CID: 5029391
• Molecular Formula: C21H32N4O2S
• Molecular Weight: 404.58 g/mol
• Exact Mass: 404.22
• IUPAC Name: N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide
• SMILES: COCCCNC(=O)CCN(CC(C)C)c1nc(Cc2ccc(C)cc2)ns1
• InChI: InChI=1S/C21H32N4O2S/c1-16(2)15-25(12-10-20(26)22-11-5-13-27-4)21-23-19(24-28-21)14-18-8-6-17(3)7-9-18/h6-9,16H,5,10-15H2,1-4H3,(H,22,26)
• InChIKey: NWMSBTNBOGVHDX-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 67.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.58
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?

The IUPAC name of N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide (CID 5029391) is N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide.

What is the SMILES notation for N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?

The canonical SMILES for N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide is COCCCNC(=O)CCN(CC(C)C)c1nc(Cc2ccc(C)cc2)ns1.

What is the InChIKey of N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?

The InChIKey is NWMSBTNBOGVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-16(2)15-25(12-10-20(26)22-11-5-13-27-4)21-23-19(24-28-21)14-18-8-6-17(3)7-9-18/h6-9,16H,5,10-15H2,1-4H3,(H,22,26).

What are the key properties of N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide?

N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide has a molecular weight of 404.58 g/mol, XLogP of 3.44, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-methoxypropyl)-3-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]-(2-methylpropyl)amino]propanamide is sourced from PubChem (CID 5029391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).