N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-3-methylbutanamide

• ChemBase ID: 192292
• Molecular Formular: C16H23N3OS
• Molecular Mass: 305.43832
• Monoisotopic Mass: 305.15618337
• SMILES: c1(nc2c([nH]1)cccc2)[C@@H](NC(=O)CC(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](c1nc2c([nH]1)cccc2)NC(=O)CC(C)C
• InChI: InChI=1S/C16H23N3OS/c1-11(2)10-15(20)17-14(8-9-21-3)16-18-12-6-4-5-7-13(12)19-16/h4-7,11,14H,8-10H2,1-3H3,(H,17,20)(H,18,19)/t14-/m0/s1
• InChIKey: XLMVSGAOFQZDGA-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-3-methylbutanamide
• IUPAC Traditional name: N-[(1S)-1-(1H-1,3-benzodiazol-2-yl)-3-(methylsulfanyl)propyl]-3-methylbutanamide

Database IDs

• PubChem SID: 164248202
• PubChem CID: 1776412

CALCULATED PROPERTIES

• Acid pKa: 11.391944
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.821483
• LogD (pH = 7.4): 2.9280033
• Log P: 2.9296017
• Molar Refractivity: 87.5718 cm^3
• Polarizability: 35.500248 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds