2-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}butyl)-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 129245
• Molecular Formular: C21H24N2O4S
• Molecular Mass: 400.49126
• Monoisotopic Mass: 400.14567826
• SMILES: C1Cc2ccccc2O[C@H]1CNCCCCN1C(=O)c2ccccc2S1(=O)=O
• Canonical SMILES: O=C1c2ccccc2S(=O)(=O)N1CCCCNC[C@H]1CCc2c(O1)cccc2
• InChI: InChI=1S/C21H24N2O4S/c24-21-18-8-2-4-10-20(18)28(25,26)23(21)14-6-5-13-22-15-17-12-11-16-7-1-3-9-19(16)27-17/h1-4,7-10,17,22H,5-6,11-15H2/t17-/m1/s1
• InChIKey: YGYBFMRFXNDIPO-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(2R)-3,4-dihydro-2H-1-benzopyran-2-ylmethyl]amino}butyl)-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: repinotan
• Synonyms: Repinotan

Database IDs

• CAS Number: 144980-29-0
• PubChem SID: 162223539
• PubChem CID: 198757
• CHEMBL: 1614652
• Unique Ingredient Identifier: 05PB82Z52L
• Wikipedia Title: Repinotan

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.11577406
• LogD (pH = 7.4): 0.87938154
• Log P: 3.0736823
• Molar Refractivity: 107.6584 cm^3
• Polarizability: 42.30194 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Admin Routes: Oral
• Legal Status: Uncontrolled