2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide

C19H21ClN4OS2 — CID 55645634

About 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide

2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide (PubChem CID 55645634) has the molecular formula C19H21ClN4OS2 and a molecular weight of 420.99 g/mol. Its IUPAC name is 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
• PubChem CID: 55645634
• Molecular Formula: C19H21ClN4OS2
• Molecular Weight: 420.99 g/mol
• Exact Mass: 420.08
• IUPAC Name: 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide
• SMILES: CCCCCc1nnc(NC(=O)Cc2csc(Cc3cccc(Cl)c3)n2)s1
• InChI: InChI=1S/C19H21ClN4OS2/c1-2-3-4-8-17-23-24-19(27-17)22-16(25)11-15-12-26-18(21-15)10-13-6-5-7-14(20)9-13/h5-7,9,12H,2-4,8,10-11H2,1H3,(H,22,24,25)
• InChIKey: ODDSOSVCJSTWBC-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.99
LogP ≤ 5	5.15
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 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide?

The IUPAC name of 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide (CID 55645634) is 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide.

What is the SMILES notation for 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide?

The canonical SMILES for 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide is CCCCCc1nnc(NC(=O)Cc2csc(Cc3cccc(Cl)c3)n2)s1.

What is the InChIKey of 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide?

The InChIKey is ODDSOSVCJSTWBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4OS2/c1-2-3-4-8-17-23-24-19(27-17)22-16(25)11-15-12-26-18(21-15)10-13-6-5-7-14(20)9-13/h5-7,9,12H,2-4,8,10-11H2,1H3,(H,22,24,25).

What are the key properties of 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide?

2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide has a molecular weight of 420.99 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3-chlorophenyl)methyl]-1,3-thiazol-4-yl]-N-(5-pentyl-1,3,4-thiadiazol-2-yl)acetamide is sourced from PubChem (CID 55645634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).