tert-butyl 4-{[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 115960
• Molecular Formular: C21H27N5O2S
• Molecular Mass: 413.53638
• Monoisotopic Mass: 413.18854613
• SMILES: c12n(c(cs2)CN2CCN(C(=O)OC(C)(C)C)CC2)cc(n1)c1c(N)cccc1
• Canonical SMILES: O=C(N1CCN(CC1)Cc1csc2n1cc(n2)c1ccccc1N)OC(C)(C)C
• InChI: InChI=1S/C21H27N5O2S/c1-21(2,3)28-20(27)25-10-8-24(9-11-25)12-15-14-29-19-23-18(13-26(15)19)16-6-4-5-7-17(16)22/h4-7,13-14H,8-12,22H2,1-3H3
• InChIKey: MFENNGNCCWZOCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-{[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-{[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl}piperazine-1-carboxylate
• Synonyms: tert-butyl 4-{[6-(2-aminophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]methyl}piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD21091761
• PubChem SID: 162101632
• PubChem CID: 25232705

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6281554
• LogD (pH = 7.4): 2.3360913
• Log P: 2.3593
• Molar Refractivity: 127.1477 cm^3
• Polarizability: 45.169598 Å^3
• Polar Surface Area: 76.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.478

Product Information

• Purity: 95%