methyl N-[6-({4-[(2S)-2-aminopropanamido]phenyl}sulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

• ChemBase ID: 312841
• Molecular Formular: C18H19N5O3S
• Molecular Mass: 385.44016
• Monoisotopic Mass: 385.12086049
• SMILES: c1c(ccc(c1)Sc1ccc2c(c1)[nH]c(n2)NC(=O)OC)NC(=O)[C@H](C)N
• Canonical SMILES: COC(=O)Nc1[nH]c2c(n1)ccc(c2)Sc1ccc(cc1)NC(=O)[C@@H](N)C
• InChI: InChI=1S/C18H19N5O3S/c1-10(19)16(24)20-11-3-5-12(6-4-11)27-13-7-8-14-15(9-13)22-17(21-14)23-18(25)26-2/h3-10H,19H2,1-2H3,(H,20,24)(H2,21,22,23,25)/t10-/m0/s1
• InChIKey: GAOHLWCIAJNSEE-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl N-[6-({4-[(2S)-2-aminopropanamido]phenyl}sulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate
• IUPAC Traditional name: methyl N-[5-({4-[(2S)-2-aminopropanamido]phenyl}sulfanyl)-3H-1,3-benzodiazol-2-yl]carbamate
• Synonyms: MN-029; Denibulin (MN-029)

Database IDs

• CAS Number: 284019-34-7,779356-64-8(HCl)

CALCULATED PROPERTIES

• Acid pKa: 9.426235
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.297424
• LogD (pH = 7.4): 1.9827425
• Log P: 2.678488
• Molar Refractivity: 106.3291 cm^3
• Polarizability: 41.097977 Å^3
• Polar Surface Area: 122.13 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: VDA

Product Information

• Salt Data: Free Base