N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

C26H27N3OS2 — CID 41319152

About N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (PubChem CID 41319152) has the molecular formula C26H27N3OS2 and a molecular weight of 461.66 g/mol. Its IUPAC name is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

Molecular Properties

• Compound Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
• PubChem CID: 41319152
• Molecular Formula: C26H27N3OS2
• Molecular Weight: 461.66 g/mol
• Exact Mass: 461.16
• IUPAC Name: N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide
• SMILES: Cc1ccc(SCCCC(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1
• InChI: InChI=1S/C26H27N3OS2/c1-18-8-10-22(11-9-18)31-13-5-7-24(30)29(17-21-6-4-12-27-16-21)26-28-23-15-19(2)14-20(3)25(23)32-26/h4,6,8-12,14-16H,5,7,13,17H2,1-3H3
• InChIKey: JAFCTYFPTQEJOH-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 46.09 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.66
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	0
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-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The IUPAC name of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide (CID 41319152) is N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide.

What is the SMILES notation for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The canonical SMILES for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is Cc1ccc(SCCCC(=O)N(Cc2cccnc2)c2nc3cc(C)cc(C)c3s2)cc1.

What is the InChIKey of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

The InChIKey is JAFCTYFPTQEJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3OS2/c1-18-8-10-22(11-9-18)31-13-5-7-24(30)29(17-21-6-4-12-27-16-21)26-28-23-15-19(2)14-20(3)25(23)32-26/h4,6,8-12,14-16H,5,7,13,17H2,1-3H3.

What are the key properties of N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide?

N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide has a molecular weight of 461.66 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5,7-dimethyl-1,3-benzothiazol-2-yl)-4-(4-methylphenyl)sulfanyl-N-(pyridin-3-ylmethyl)butanamide is sourced from PubChem (CID 41319152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).