3-piperazin-1-yl-1,2-benzothiazole

CAS No.：

Cat. No.: SC251556

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Product Name :3-piperazin-1-yl-1,2-benzothiazole

Cat. No.: :SC251556

Purity / Specification :—

CAS No. :87691-87-0

MDL No. :—

Molecular Formula :C₁₁H₁₃N₃S

LogP :2.10

Molecular Weight :219.31

TPSA :56.4

Category :API Impurities

HSN Code :—

SMILES Code :C1CN(CCN1)C2=NSC3=CC=CC=C32

Melting Point :—

InChI Key : :KRDOFMHJLWKXIU-UHFFFAOYSA-N

Boiling Point :No data available

Application Note

AI Generated

Generated by AI. Verify before use in regulatory documents.

Lipinski & ADMET Properties

Computational estimate

Lipinski Rule of 5

✓ PASS

MW ≤ 500 Da✓ 219.3 Da

LogP ≤ 5✓ 2.10

HBD ≤ 5✓ 1

HBA ≤ 10✓ 4

Max 1 violation allowed for oral bioavailability.

Drug-likeness Score

83/100

Good drug-like profile

Predicted LogP

2.10log units

Optimal range (0–3)

CNS Permeability

Clark model · J Pharm Sci, 1999

CNS+ likely

TPSA 56.4Å² · Threshold: <60 CNS+ · 60–90 CNS± · >90 CNS−

Requires experimental confirmation.

⚠ These are computational estimates based on Lipinski & Veber physicochemical rules. They are not validated ADMET predictions and must not be used for clinical, regulatory, or safety decisions. For research use only.