N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)propanamide

• ChemBase ID: 800834
• Molecular Formular: C10H15N3OS
• Molecular Mass: 225.3106
• Monoisotopic Mass: 225.09358312
• SMILES: C(=O)(CC)NC1CCc2c(sc(n2)N)C1
• Canonical SMILES: CCC(=O)NC1CCc2c(C1)sc(n2)N
• InChI: InChI=1S/C10H15N3OS/c1-2-9(14)12-6-3-4-7-8(5-6)15-10(11)13-7/h6H,2-5H2,1H3,(H2,11,13)(H,12,14)
• InChIKey: VVPFOYOFGUBZRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)propanamide
• IUPAC Traditional name: N-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)propanamide
• Synonyms: N-(2-Amino-4,5,6,7-tetrahydro-benzothiazol-6-yl)-propionamide

Database IDs

• CAS Number: 375824-96-7

CALCULATED PROPERTIES

• Acid pKa: 15.180358
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9341041
• LogD (pH = 7.4): 0.97125816
• Log P: 0.9717544
• Molar Refractivity: 59.7907 cm^3
• Polarizability: 22.648132 Å^3
• Polar Surface Area: 68.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%