4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide

C18H22N4OS3 — CID 16551046

About 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide (PubChem CID 16551046) has the molecular formula C18H22N4OS3 and a molecular weight of 406.60 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide.

Molecular Properties

• Compound Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
• PubChem CID: 16551046
• Molecular Formula: C18H22N4OS3
• Molecular Weight: 406.60 g/mol
• Exact Mass: 406.10
• IUPAC Name: 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide
• SMILES: CCCCCc1nnc(NC(=O)CCCSc2nc3ccccc3s2)s1
• InChI: InChI=1S/C18H22N4OS3/c1-2-3-4-11-16-21-22-17(26-16)20-15(23)10-7-12-24-18-19-13-8-5-6-9-14(13)25-18/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,20,22,23)
• InChIKey: AIMCWMFBCVLMDD-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	406.60
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide?

The IUPAC name of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide (CID 16551046) is 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide.

What is the SMILES notation for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide?

The canonical SMILES for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide is CCCCCc1nnc(NC(=O)CCCSc2nc3ccccc3s2)s1.

What is the InChIKey of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide?

The InChIKey is AIMCWMFBCVLMDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4OS3/c1-2-3-4-11-16-21-22-17(26-16)20-15(23)10-7-12-24-18-19-13-8-5-6-9-14(13)25-18/h5-6,8-9H,2-4,7,10-12H2,1H3,(H,20,22,23).

What are the key properties of 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide?

4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide has a molecular weight of 406.60 g/mol, XLogP of 5.39, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-pentyl-1,3,4-thiadiazol-2-yl)butanamide is sourced from PubChem (CID 16551046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).