N-(3-aminopropyl)-1,3-benzothiazole-2-carboxamide

• ChemBase ID: 124366
• Molecular Formular: C11H13N3OS
• Molecular Mass: 235.30542
• Monoisotopic Mass: 235.07793305
• SMILES: c1(nc2c(s1)cccc2)C(=O)NCCCN
• Canonical SMILES: NCCCNC(=O)c1nc2c(s1)cccc2
• InChI: InChI=1S/C11H13N3OS/c12-6-3-7-13-10(15)11-14-8-4-1-2-5-9(8)16-11/h1-2,4-5H,3,6-7,12H2,(H,13,15)
• InChIKey: SWBSSIHWPHJIOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminopropyl)-1,3-benzothiazole-2-carboxamide
• IUPAC Traditional name: N-(3-aminopropyl)-1,3-benzothiazole-2-carboxamide
• Synonyms: N-(3-aminopropyl)benzo[d]thiazole-2-carboxamide

Database IDs

• PubChem SID: 162218719
• PubChem CID: 30343502

CALCULATED PROPERTIES

• Acid pKa: 12.621318
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.1802218
• LogD (pH = 7.4): -1.4560695
• Log P: 0.82830894
• Molar Refractivity: 63.3962 cm^3
• Polarizability: 25.526733 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true